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CHEMDIV-ZINC02965641

 MMsINC code: MMs00899394
Type: Neutral
Formula: C24H27N5O3
SMILES:   O=C1N2C=C(C=CC2=Nc2c1cccc2)C(=O)N1CCC(N2CCC(CC2)C(=O)N)CC1
InChI:   InChI=1/C24H27N5O3/c25-22(30)16-7-11-27(12-8-16)18-9-13-28(14-10-18)23(31)17-5-6-21-26-20-4-2-1-3-19(20)24(32)29(21)15-17/h1-6,15-16,18H,7-14H2,(H2,25,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.512 g/mol  logS: -4.12655  SlogP: 1.8144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770798  Sterimol/B1: 2.76895  Sterimol/B2: 3.19569  Sterimol/B3: 6.00206
  Sterimol/B4: 6.72652  Sterimol/L: 20.3173 
 
 Surface and Volume Properties
  Accessible surface: 700.456  Positive charged surface: 471.843  Negative charged surface: 228.613  Volume: 406
  Hydrophobic surface: 510.101  Hydrophilic surface: 190.355
 
 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


MMs00899395
CHEMDIV-ZINC02965641