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PUBCHEM-ZINC03825492

 MMsINC code: MMs03077318
Type: Neutral
Formula: C30H37N5O3
SMILES:   OC1CN(N(Cc2cc(N)ccc2)C(=O)N(Cc2cc(N)ccc2)C1Cc1ccccc1)C(=O)CC
(C)C
InChI:   InChI=1/C30H37N5O3/c1-21(2)14-29(37)34-20-28(36)27(17-22-8-4-3-5-9-22)33(18-23-10-6-12-25(31)15-23)30(38)35(34)19-24-11-7-13-26(32)16-24/h3-13,15-16,21,27-28,36H,14,17-20,31-32H2,1-2H3/t27-,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=193.763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 515.658 g/mol  logS: -5.56365  SlogP: 4.58347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.415738  Sterimol/B1: 3.17085  Sterimol/B2: 3.55196  Sterimol/B3: 8.39423
  Sterimol/B4: 8.94302  Sterimol/L: 16.2549 
 
 Surface and Volume Properties
  Accessible surface: 762.387  Positive charged surface: 503.991  Negative charged surface: 258.396  Volume: 510.5
  Hydrophobic surface: 546.195  Hydrophilic surface: 216.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.