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CHEMDIV-ZINC04668581

 MMsINC code: MMs00940689
Type: Neutral
Formula: C24H29N3O
SMILES:   O=C(NC1CCCC(C)C1C)c1cc2ncn(c2cc1)-c1cc(cc(c1)C)C
InChI:   InChI=1/C24H29N3O/c1-15-10-16(2)12-20(11-15)27-14-25-22-13-19(8-9-23(22)27)24(28)26-21-7-5-6-17(3)18(21)4/h8-14,17-18,21H,5-7H2,1-4H3,(H,26,28)/t17-,18-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.516 g/mol  logS: -6.80455  SlogP: 5.19684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499857  Sterimol/B1: 2.00526  Sterimol/B2: 3.19445  Sterimol/B3: 4.52736
  Sterimol/B4: 7.9125  Sterimol/L: 19.6017 
 
 Surface and Volume Properties
  Accessible surface: 677.712  Positive charged surface: 438.987  Negative charged surface: 238.724  Volume: 387.5
  Hydrophobic surface: 583.925  Hydrophilic surface: 93.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.