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PUBCHEM-ZINC05739459

 MMsINC code: MMs03367661
Type: Neutral
Formula: C23H31N4O2+
SMILES:   O(CC(=O)Nc1cc2[nH]c([n+](c2cc1)C)CCN(CC)CC)c1ccc(cc1)C
InChI:   InChI=1/C23H30N4O2/c1-5-27(6-2)14-13-22-25-20-15-18(9-12-21(20)26(22)4)24-23(28)16-29-19-10-7-17(3)8-11-19/h7-12,15H,5-6,13-14,16H2,1-4H3,(H,24,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.1045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.527 g/mol  logS: -4.61409  SlogP: 3.56179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125769  Sterimol/B1: 2.20242  Sterimol/B2: 2.8342  Sterimol/B3: 3.75019
  Sterimol/B4: 7.91597  Sterimol/L: 24.3654 
 
 Surface and Volume Properties
  Accessible surface: 741.175  Positive charged surface: 530.624  Negative charged surface: 210.551  Volume: 406.625
  Hydrophobic surface: 580.035  Hydrophilic surface: 161.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs03367662
PUBCHEM-ZINC05739459