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CHEMDIV-ZINC06772740

 MMsINC code: MMs01020338
Type: Ionized
Formula: C25H32N5O+
SMILES:   O=C(NCC1CC[NH+](C1)C1CCCC1)c1c2c(nc(c1)C)n(nc2C)-c1ccccc1
InChI:   InChI=1/C25H31N5O/c1-17-14-22(23-18(2)28-30(24(23)27-17)21-10-4-3-5-11-21)25(31)26-15-19-12-13-29(16-19)20-8-6-7-9-20/h3-5,10-11,14,19-20H,6-9,12-13,15-16H2,1-2H3,(H,26,31)/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.565 g/mol  logS: -5.39366  SlogP: 2.61454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225805  Sterimol/B1: 2.11578  Sterimol/B2: 2.96573  Sterimol/B3: 3.95284
  Sterimol/B4: 9.24024  Sterimol/L: 22.1258 
 
 Surface and Volume Properties
  Accessible surface: 734.754  Positive charged surface: 526.652  Negative charged surface: 202.82  Volume: 429.375
  Hydrophobic surface: 674.889  Hydrophilic surface: 59.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01020337
CHEMDIV-ZINC06772740