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CHEMDIV-ZINC04910259

 MMsINC code: MMs00964261
Type: Ionized
Formula: C25H31N4O2+
SMILES:   O1CC[NH+](CC1)CCCNC(=O)c1cc(nc2c1cccc2)Nc1ccccc1CC
InChI:   InChI=1/C25H30N4O2/c1-2-19-8-3-5-10-22(19)27-24-18-21(20-9-4-6-11-23(20)28-24)25(30)26-12-7-13-29-14-16-31-17-15-29/h3-6,8-11,18H,2,7,12-17H2,1H3,(H,26,30)(H,27,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.549 g/mol  logS: -5.09357  SlogP: 2.57577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340803  Sterimol/B1: 2.28537  Sterimol/B2: 3.16737  Sterimol/B3: 4.33452
  Sterimol/B4: 12.0338  Sterimol/L: 19.8698 
 
 Surface and Volume Properties
  Accessible surface: 760.136  Positive charged surface: 536.788  Negative charged surface: 219.3  Volume: 429.125
  Hydrophobic surface: 642.052  Hydrophilic surface: 118.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00964260
CHEMDIV-ZINC04910259