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CHEMDIV-ZINC01777789

 MMsINC code: MMs00868116
Type: Neutral
Formula: C24H27N3O2
SMILES:   O(C(=O)c1cnc2c(cc(cc2)C)c1Nc1ccc(N2CCCCC2)cc1)CC
InChI:   InChI=1/C24H27N3O2/c1-3-29-24(28)21-16-25-22-12-7-17(2)15-20(22)23(21)26-18-8-10-19(11-9-18)27-13-5-4-6-14-27/h7-12,15-16H,3-6,13-14H2,1-2H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.499 g/mol  logS: -5.45816  SlogP: 5.45382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11849  Sterimol/B1: 2.50603  Sterimol/B2: 3.83809  Sterimol/B3: 4.99955
  Sterimol/B4: 12.8935  Sterimol/L: 15.9623 
 
 Surface and Volume Properties
  Accessible surface: 693.587  Positive charged surface: 501.168  Negative charged surface: 189.357  Volume: 392.5
  Hydrophobic surface: 601.217  Hydrophilic surface: 92.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.