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CHEMDIV-ZINC03025432

 MMsINC code: MMs00904283
Type: Neutral
Formula: C24H29N3O
SMILES:   O=C(NC1CCCCC1C)c1cc2nc(n(c2cc1)-c1ccc(cc1)CC)C
InChI:   InChI=1/C24H29N3O/c1-4-18-9-12-20(13-10-18)27-17(3)25-22-15-19(11-14-23(22)27)24(28)26-21-8-6-5-7-16(21)2/h9-16,21H,4-8H2,1-3H3,(H,26,28)/t16-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.516 g/mol  logS: -6.32292  SlogP: 5.20479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463404  Sterimol/B1: 2.18143  Sterimol/B2: 3.81223  Sterimol/B3: 4.09138
  Sterimol/B4: 9.52094  Sterimol/L: 19.5147 
 
 Surface and Volume Properties
  Accessible surface: 688.407  Positive charged surface: 455.906  Negative charged surface: 232.501  Volume: 389.25
  Hydrophobic surface: 590.457  Hydrophilic surface: 97.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.