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CHEMDIV-ZINC04176485

 MMsINC code: MMs00930815
Type: Neutral
Formula: C25H33N5O3
SMILES:   O=C(N)C1CCN(CC1)C(=O)CCC(=O)Nc1cc2c(nc(N3CCCCC3)cc2C)cc1
InChI:   InChI=1/C25H33N5O3/c1-17-15-22(29-11-3-2-4-12-29)28-21-6-5-19(16-20(17)21)27-23(31)7-8-24(32)30-13-9-18(10-14-30)25(26)33/h5-6,15-16,18H,2-4,7-14H2,1H3,(H2,26,33)(H,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.571 g/mol  logS: -4.06009  SlogP: 2.97612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303862  Sterimol/B1: 2.19329  Sterimol/B2: 2.92918  Sterimol/B3: 5.16221
  Sterimol/B4: 7.12324  Sterimol/L: 23.6051 
 
 Surface and Volume Properties
  Accessible surface: 777.326  Positive charged surface: 578.032  Negative charged surface: 194.624  Volume: 439
  Hydrophobic surface: 581.357  Hydrophilic surface: 195.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.