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COMGENEX-ZINC06689992

 MMsINC code: MMs01185200
Type: Neutral
Formula: C20H27N3O3
SMILES:   OC(=O)c1cc2nc(n(c2cc1)CC1CC1)C(NC(=O)CCC)C(C)C
InChI:   InChI=1/C20H27N3O3/c1-4-5-17(24)22-18(12(2)3)19-21-15-10-14(20(25)26)8-9-16(15)23(19)11-13-6-7-13/h8-10,12-13,18H,4-7,11H2,1-3H3,(H,22,24)(H,25,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.454 g/mol  logS: -3.72975  SlogP: 4.1198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185005  Sterimol/B1: 2.4765  Sterimol/B2: 4.74954  Sterimol/B3: 7.23414
  Sterimol/B4: 7.49966  Sterimol/L: 17.5583 
 
 Surface and Volume Properties
  Accessible surface: 643.121  Positive charged surface: 429.943  Negative charged surface: 213.178  Volume: 360.75
  Hydrophobic surface: 417.467  Hydrophilic surface: 225.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01185201
COMGENEX-ZINC06689992