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PUBCHEM-ZINC04157410

 MMsINC code: MMs03094626
Type: Neutral
Formula: C23H30N4O
SMILES:   O=C(NCCCC)CC(c1ccc(N(C)C)cc1)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C23H30N4O/c1-5-6-13-24-22(28)15-20(18-9-11-19(12-10-18)26(3)4)21-16-25-23-17(2)8-7-14-27(21)23/h7-12,14,16,20H,5-6,13,15H2,1-4H3,(H,24,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.52 g/mol  logS: -3.48918  SlogP: 4.275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.095785  Sterimol/B1: 2.62505  Sterimol/B2: 3.70195  Sterimol/B3: 4.59036
  Sterimol/B4: 10.3813  Sterimol/L: 19.4306 
 
 Surface and Volume Properties
  Accessible surface: 711.25  Positive charged surface: 524.008  Negative charged surface: 187.242  Volume: 398.5
  Hydrophobic surface: 638.517  Hydrophilic surface: 72.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.