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ENAMINE-ZINC03417960

 MMsINC code: MMs01430153
Type: Neutral
Formula: C21H24N4O4
SMILES:   O(C)c1ccc(OC)cc1NC(=O)CN(CC=1NC(=O)c2c(N=1)cccc2)CC
InChI:   InChI=1/C21H24N4O4/c1-4-25(12-19-22-16-8-6-5-7-15(16)21(27)24-19)13-20(26)23-17-11-14(28-2)9-10-18(17)29-3/h5-11H,4,12-13H2,1-3H3,(H,23,26)(H,22,24,27)

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Potential Energy
Epot(MMFF94)=136.18 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.447 g/mol  logS: -4.51374  SlogP: 2.4378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104397  Sterimol/B1: 1.969  Sterimol/B2: 2.42125  Sterimol/B3: 7.56915
  Sterimol/B4: 9.13879  Sterimol/L: 17.8623 
 
 Surface and Volume Properties
  Accessible surface: 688.886  Positive charged surface: 496.825  Negative charged surface: 192.061  Volume: 377.375
  Hydrophobic surface: 541.866  Hydrophilic surface: 147.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01430154
ENAMINE-ZINC03417960