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CHEMDIV-ZINC04930579

 MMsINC code: MMs00969921
Type: Neutral
Formula: C23H31N5O2
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)CCc1ccccc1)CN1CCCCC1CC)C
InChI:   InChI=1/C23H31N5O2/c1-4-18-12-8-9-14-27(18)16-19-24-21-20(22(29)26(3)23(30)25(21)2)28(19)15-13-17-10-6-5-7-11-17/h5-7,10-11,18H,4,8-9,12-16H2,1-3H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.7021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.534 g/mol  logS: -3.5041  SlogP: 4.06487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118047  Sterimol/B1: 2.10858  Sterimol/B2: 4.51965  Sterimol/B3: 5.8145
  Sterimol/B4: 8.84612  Sterimol/L: 15.2944 
 
 Surface and Volume Properties
  Accessible surface: 665.618  Positive charged surface: 487.601  Negative charged surface: 178.017  Volume: 410.125
  Hydrophobic surface: 565.013  Hydrophilic surface: 100.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00969922
CHEMDIV-ZINC04930579