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IBS-ZINC02413775

 MMsINC code: MMs01856132
Type: Neutral
Formula: C27H29N3O2
SMILES:   O=C1CC(Cc2nc(ncc12)NC(=O)C(CC)c1ccccc1)c1ccc(cc1)C(C)C
InChI:   InChI=1/C27H29N3O2/c1-4-22(20-8-6-5-7-9-20)26(32)30-27-28-16-23-24(29-27)14-21(15-25(23)31)19-12-10-18(11-13-19)17(2)3/h5-13,16-17,21-22H,4,14-15H2,1-3H3,(H,28,29,30,32)/t21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.548 g/mol  logS: -7.36984  SlogP: 5.64497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320665  Sterimol/B1: 2.14186  Sterimol/B2: 3.34432  Sterimol/B3: 4.53937
  Sterimol/B4: 8.93116  Sterimol/L: 22.9406 
 
 Surface and Volume Properties
  Accessible surface: 759.641  Positive charged surface: 501.433  Negative charged surface: 258.208  Volume: 431.375
  Hydrophobic surface: 592.74  Hydrophilic surface: 166.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.