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CHEMDIV-ZINC04760907

 MMsINC code: MMs00948348
Type: Neutral
Formula: C25H31N5O2
SMILES:   O(C)c1ccccc1Nc1ncc(c2c1cccc2)C(=O)NCCCN1CCN(CC1)C
InChI:   InChI=1/C25H31N5O2/c1-29-14-16-30(17-15-29)13-7-12-26-25(31)21-18-27-24(20-9-4-3-8-19(20)21)28-22-10-5-6-11-23(22)32-2/h3-6,8-11,18H,7,12-17H2,1-2H3,(H,26,31)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.556 g/mol  logS: -4.2791  SlogP: 3.3543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206393  Sterimol/B1: 2.95219  Sterimol/B2: 3.79031  Sterimol/B3: 4.24689
  Sterimol/B4: 9.77439  Sterimol/L: 22.158 
 
 Surface and Volume Properties
  Accessible surface: 776.925  Positive charged surface: 597.939  Negative charged surface: 167.069  Volume: 432.75
  Hydrophobic surface: 710.268  Hydrophilic surface: 66.657
 
 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: 1
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Ions/Tautomers related molecules


MMs00948349
CHEMDIV-ZINC04760907