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CHEMSTAR-ZINC03200200

 MMsINC code: MMs01085430
Type: Ionized
Formula: C25H29N4O+
SMILES:   O=C(Nc1c2CCN(c2nc2c1cccc2)c1cc(ccc1)C)C[NH+]1CCCCC1
InChI:   InChI=1/C25H28N4O/c1-18-8-7-9-19(16-18)29-15-12-21-24(20-10-3-4-11-22(20)26-25(21)29)27-23(30)17-28-13-5-2-6-14-28/h3-4,7-11,16H,2,5-6,12-15,17H2,1H3,(H,26,27,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.6967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.534 g/mol  logS: -5.52348  SlogP: 3.24469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466264  Sterimol/B1: 2.93713  Sterimol/B2: 4.76011  Sterimol/B3: 5.48573
  Sterimol/B4: 7.65391  Sterimol/L: 18.9954 
 
 Surface and Volume Properties
  Accessible surface: 706.189  Positive charged surface: 502.243  Negative charged surface: 198.727  Volume: 410.5
  Hydrophobic surface: 642.023  Hydrophilic surface: 64.166
 
 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:


MMs01085429
CHEMSTAR-ZINC03200200