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NIH-ZINC04295897

 MMsINC code: MMs02533937
Type: Neutral
Formula: C24H29N5O4
SMILES:   O(CC)c1cc2c([nH]c(C(OCC)=O)c2NC(=O)CN2CCN(CC2)c2ncccc2)cc1
InChI:   InChI=1/C24H29N5O4/c1-3-32-17-8-9-19-18(15-17)22(23(26-19)24(31)33-4-2)27-21(30)16-28-11-13-29(14-12-28)20-7-5-6-10-25-20/h5-10,15,26H,3-4,11-14,16H2,1-2H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.527 g/mol  logS: -3.93792  SlogP: 2.899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07287  Sterimol/B1: 2.50096  Sterimol/B2: 4.05109  Sterimol/B3: 5.02618
  Sterimol/B4: 13.0171  Sterimol/L: 20.3333 
 
 Surface and Volume Properties
  Accessible surface: 785.591  Positive charged surface: 586.009  Negative charged surface: 195.165  Volume: 431.125
  Hydrophobic surface: 627.037  Hydrophilic surface: 158.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules


MMs02533938
NIH-ZINC04295897