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ENAMINE-ZINC03329573

 MMsINC code: MMs01375766
Type: Neutral
Formula: C23H23N5O3
SMILES:   O(C)c1ccc(cc1)CCNC(=O)CN1C=Nc2n(ncc2C1=O)-c1ccc(cc1)C
InChI:   InChI=1/C23H23N5O3/c1-16-3-7-18(8-4-16)28-22-20(13-26-28)23(30)27(15-25-22)14-21(29)24-12-11-17-5-9-19(31-2)10-6-17/h3-10,13,15H,11-12,14H2,1-2H3,(H,24,29)

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Potential Energy
Epot(MMFF94)=104.508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.469 g/mol  logS: -4.97315  SlogP: 2.66379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565139  Sterimol/B1: 2.38813  Sterimol/B2: 3.19301  Sterimol/B3: 5.66863
  Sterimol/B4: 7.46984  Sterimol/L: 23.177 
 
 Surface and Volume Properties
  Accessible surface: 742.611  Positive charged surface: 483.975  Negative charged surface: 258.636  Volume: 396.625
  Hydrophobic surface: 608.497  Hydrophilic surface: 134.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.