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CHEMBRIDGE-ZINC02470401

 MMsINC code: MMs00709810
Type: Neutral
Formula: C24H23N3O2
SMILES:   O(CCC)c1ccc(cc1)C(Nc1ncccc1)c1ccc2c(nccc2)c1O
InChI:   InChI=1/C24H23N3O2/c1-2-16-29-19-11-8-18(9-12-19)22(27-21-7-3-4-14-25-21)20-13-10-17-6-5-15-26-23(17)24(20)28/h3-15,22,28H,2,16H2,1H3,(H,25,27)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.467 g/mol  logS: -4.57621  SlogP: 5.4212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118851  Sterimol/B1: 3.38086  Sterimol/B2: 5.56873  Sterimol/B3: 7.03
  Sterimol/B4: 7.05619  Sterimol/L: 17.2448 
 
 Surface and Volume Properties
  Accessible surface: 682.086  Positive charged surface: 451.041  Negative charged surface: 225.348  Volume: 384.5
  Hydrophobic surface: 573.893  Hydrophilic surface: 108.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.