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IFLAB-ZINC02722113

 MMsINC code: MMs02002053
Type: Neutral
Formula: C25H26N3O2+
SMILES:   O(C)c1ccc(cc1)-c1[nH]c2[n+](ccc(c2)C)c1NC(=O)C(CC)c1ccccc1
InChI:   InChI=1/C25H25N3O2/c1-4-21(18-8-6-5-7-9-18)25(29)27-24-23(19-10-12-20(30-3)13-11-19)26-22-16-17(2)14-15-28(22)24/h5-16,21H,4H2,1-3H3,(H,27,29)/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.502 g/mol  logS: -7.56209  SlogP: 4.86972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136921  Sterimol/B1: 2.536  Sterimol/B2: 5.17098  Sterimol/B3: 6.67334
  Sterimol/B4: 9.63319  Sterimol/L: 16.2112 
 
 Surface and Volume Properties
  Accessible surface: 698.625  Positive charged surface: 463.22  Negative charged surface: 235.405  Volume: 400.75
  Hydrophobic surface: 605.226  Hydrophilic surface: 93.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules: no related molecules available.