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CHEMDIV-ZINC06807161

 MMsINC code: MMs01034644
Type: Neutral
Formula: C24H29N5O2
SMILES:   O=C(N1CC(CCC1)C(=O)N(CC)CC)c1cnn(c1-n1cccc1)-c1ccccc1
InChI:   InChI=1/C24H29N5O2/c1-3-26(4-2)23(30)19-11-10-16-28(18-19)24(31)21-17-25-29(20-12-6-5-7-13-20)22(21)27-14-8-9-15-27/h5-9,12-15,17,19H,3-4,10-11,16,18H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.529 g/mol  logS: -3.08114  SlogP: 3.3836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165181  Sterimol/B1: 2.40192  Sterimol/B2: 3.77197  Sterimol/B3: 4.93221
  Sterimol/B4: 9.40951  Sterimol/L: 14.8085 
 
 Surface and Volume Properties
  Accessible surface: 661.474  Positive charged surface: 427.341  Negative charged surface: 234.134  Volume: 416
  Hydrophobic surface: 545.183  Hydrophilic surface: 116.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.