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ANALYTICONDISCOVERY-ZINC08298362

 MMsINC code: MMs00040315
Type: Ionized
Formula: C23H26N5O+
SMILES:   O=C(Nc1ccccc1)C1C2CC([NH+](C1)CC2)Cn1nnc(c1)-c1ccccc1
InChI:   InChI=1/C23H25N5O/c29-23(24-19-9-5-2-6-10-19)21-15-27-12-11-18(21)13-20(27)14-28-16-22(25-26-28)17-7-3-1-4-8-17/h1-10,16,18,20-21H,11-15H2,(H,24,29)/p+1/t18-,20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.495 g/mol  logS: -4.03433  SlogP: 2.1435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051018  Sterimol/B1: 3.21257  Sterimol/B2: 3.72477  Sterimol/B3: 3.96818
  Sterimol/B4: 7.60081  Sterimol/L: 20.8682 
 
 Surface and Volume Properties
  Accessible surface: 681.286  Positive charged surface: 430.747  Negative charged surface: 250.539  Volume: 385.625
  Hydrophobic surface: 592.901  Hydrophilic surface: 88.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs00040314
ANALYTICONDISCOVERY-ZINC08298362