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CHEMDIV-ZINC03670360

 MMsINC code: MMs00916551
Type: Neutral
Formula: C27H30N4O4
SMILES:   O(CC)c1ccc(N2C(O)(c3c(NC2=O)cccc3)C(=O)NCCN(Cc2ccccc2)C)cc1
InChI:   InChI=1/C27H30N4O4/c1-3-35-22-15-13-21(14-16-22)31-26(33)29-24-12-8-7-11-23(24)27(31,34)25(32)28-17-18-30(2)19-20-9-5-4-6-10-20/h4-16,34H,3,17-19H2,1-2H3,(H,28,32)(H,29,33)/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.561 g/mol  logS: -5.33783  SlogP: 4.1086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802518  Sterimol/B1: 2.10755  Sterimol/B2: 3.86341  Sterimol/B3: 4.45884
  Sterimol/B4: 15.3065  Sterimol/L: 17.5755 
 
 Surface and Volume Properties
  Accessible surface: 781.515  Positive charged surface: 501.922  Negative charged surface: 279.593  Volume: 459.875
  Hydrophobic surface: 635.275  Hydrophilic surface: 146.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00916552
CHEMDIV-ZINC03670360