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IBS-ZINC02118550

 MMsINC code: MMs01789505
Type: Ionized
Formula: C25H27N4O+
SMILES:   O=C(NC1CC[NH+](CC1)Cc1ccccc1)c1nc(c2[nH]c3c(c2c1)cccc3)C
InChI:   InChI=1/C25H26N4O/c1-17-24-21(20-9-5-6-10-22(20)28-24)15-23(26-17)25(30)27-19-11-13-29(14-12-19)16-18-7-3-2-4-8-18/h2-10,15,19,28H,11-14,16H2,1H3,(H,27,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.7931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.518 g/mol  logS: -5.06954  SlogP: 3.26822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579911  Sterimol/B1: 2.0178  Sterimol/B2: 4.43389  Sterimol/B3: 4.86181
  Sterimol/B4: 7.92822  Sterimol/L: 21.3604 
 
 Surface and Volume Properties
  Accessible surface: 714.977  Positive charged surface: 462.138  Negative charged surface: 242.062  Volume: 408
  Hydrophobic surface: 629.614  Hydrophilic surface: 85.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01789504
IBS-ZINC02118550