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CHEMDIV-ZINC07000482

 MMsINC code: MMs01069338
Type: Ionized
Formula: C25H31N4O+
SMILES:   O=C(Nc1ccc(cc1)CC)c1cnn(c1C1CC[NH2+]CC1)-c1c(cccc1C)C
InChI:   InChI=1/C25H30N4O/c1-4-19-8-10-21(11-9-19)28-25(30)22-16-27-29(23-17(2)6-5-7-18(23)3)24(22)20-12-14-26-15-13-20/h5-11,16,20,26H,4,12-15H2,1-3H3,(H,28,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.55 g/mol  logS: -5.1763  SlogP: 3.74461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986446  Sterimol/B1: 4.11933  Sterimol/B2: 4.6935  Sterimol/B3: 5.43655
  Sterimol/B4: 5.54565  Sterimol/L: 20.1148 
 
 Surface and Volume Properties
  Accessible surface: 693.879  Positive charged surface: 490.389  Negative charged surface: 203.49  Volume: 421.875
  Hydrophobic surface: 606.283  Hydrophilic surface: 87.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01069337
CHEMDIV-ZINC07000482