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CHEMDIV-ZINC07000358

 MMsINC code: MMs01069244
Type: Ionized
Formula: C25H31N4O+
SMILES:   O=C(Nc1cc(cc(c1)C)C)c1cnn(c1C1CC[NH2+]CC1)-c1cc(C)c(cc1)C
InChI:   InChI=1/C25H30N4O/c1-16-11-17(2)13-21(12-16)28-25(30)23-15-27-29(22-6-5-18(3)19(4)14-22)24(23)20-7-9-26-10-8-20/h5-6,11-15,20,26H,7-10H2,1-4H3,(H,28,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.55 g/mol  logS: -5.7619  SlogP: 3.79908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470641  Sterimol/B1: 2.53163  Sterimol/B2: 4.58119  Sterimol/B3: 5.42678
  Sterimol/B4: 6.28738  Sterimol/L: 19.0237 
 
 Surface and Volume Properties
  Accessible surface: 720.402  Positive charged surface: 499.682  Negative charged surface: 220.719  Volume: 421.5
  Hydrophobic surface: 652.288  Hydrophilic surface: 68.114
 
 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:


MMs01069243
CHEMDIV-ZINC07000358