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CHEMDIV-ZINC06724412

 MMsINC code: MMs01001872
Type: Neutral
Formula: C23H30N4O2
SMILES:   O=C1N(N=C(c2c1cccc2)CC=1CCN(CC=1)C)CC(=O)NC1CCCCC1
InChI:   InChI=1/C23H30N4O2/c1-26-13-11-17(12-14-26)15-21-19-9-5-6-10-20(19)23(29)27(25-21)16-22(28)24-18-7-3-2-4-8-18/h5-6,9-11,18H,2-4,7-8,12-16H2,1H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.519 g/mol  logS: -4.05515  SlogP: 2.9474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0907424  Sterimol/B1: 2.05779  Sterimol/B2: 3.81289  Sterimol/B3: 3.97805
  Sterimol/B4: 13.0914  Sterimol/L: 15.7284 
 
 Surface and Volume Properties
  Accessible surface: 691.998  Positive charged surface: 530.572  Negative charged surface: 161.426  Volume: 398.875
  Hydrophobic surface: 593.822  Hydrophilic surface: 98.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01001873
CHEMDIV-ZINC06724412