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PUBCHEM-ZINC05625540

 MMsINC code: MMs03328133
Type: Ionized
Formula: C23H29N4O+
SMILES:   O=C(Nc1ccccc1CC)C[NH+]1CCC(CC1)c1[nH]c2cc(ccc2n1)C
InChI:   InChI=1/C23H28N4O/c1-3-17-6-4-5-7-19(17)24-22(28)15-27-12-10-18(11-13-27)23-25-20-9-8-16(2)14-21(20)26-23/h4-9,14,18H,3,10-13,15H2,1-2H3,(H,24,28)(H,25,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.512 g/mol  logS: -5.11791  SlogP: 2.83469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264558  Sterimol/B1: 2.69065  Sterimol/B2: 2.83531  Sterimol/B3: 4.32768
  Sterimol/B4: 7.42476  Sterimol/L: 21.3117 
 
 Surface and Volume Properties
  Accessible surface: 707.962  Positive charged surface: 477.946  Negative charged surface: 230.016  Volume: 393.125
  Hydrophobic surface: 601.322  Hydrophilic surface: 106.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:


MMs03328132
PUBCHEM-ZINC05625540