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CHEMDIV-ZINC06808647

 MMsINC code: MMs01036177
Type: Neutral
Formula: C24H27N3O2
SMILES:   O=C1N(CC(=O)Nc2cc(ccc2)C)C2(N=C1c1ccccc1)CCC(CC2)C
InChI:   InChI=1/C24H27N3O2/c1-17-11-13-24(14-12-17)26-22(19-8-4-3-5-9-19)23(29)27(24)16-21(28)25-20-10-6-7-18(2)15-20/h3-10,15,17H,11-14,16H2,1-2H3,(H,25,28)/t17-,24+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.499 g/mol  logS: -6.51265  SlogP: 4.17142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.092955  Sterimol/B1: 3.00844  Sterimol/B2: 4.01742  Sterimol/B3: 5.05054
  Sterimol/B4: 9.13902  Sterimol/L: 17.8819 
 
 Surface and Volume Properties
  Accessible surface: 666.064  Positive charged surface: 415.802  Negative charged surface: 250.261  Volume: 389.125
  Hydrophobic surface: 587.399  Hydrophilic surface: 78.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.