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CHEMDIV-ZINC04760927

MMsINC code: MMs00948356

Type: Neutral
Formula: C27H34N4O2
SMILES:   O(C)c1ccccc1Nc1ncc(c2c1cccc2)C(=O)NCCCN1CC(CC(C1)C)C
InChI:   InChI=1/C27H34N4O2/c1-19-15-20(2)18-31(17-19)14-8-13-28-27(32)23-16-29-26(22-10-5-4-9-21(22)23)30-24-11-6-7-12-25(24)33-3/h4-7,9-12,16,19-20H,8,13-15,17-18H2,1-3H3,(H,28,32)(H,29,30)/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=129.897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.595 g/mol  logS: -5.39006  SlogP: 5.0848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225575  Sterimol/B1: 3.36949  Sterimol/B2: 3.61433  Sterimol/B3: 3.84435
  Sterimol/B4: 10.1456  Sterimol/L: 22.2542 
 
 Surface and Volume Properties
  Accessible surface: 791.312  Positive charged surface: 579.92  Negative charged surface: 200.576  Volume: 455
  Hydrophobic surface: 696.214  Hydrophilic surface: 95.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00948357
CHEMDIV-ZINC04760927