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PUBCHEM-ZINC03707612

 MMsINC code: MMs03052244
Type: Ionized
Formula: C24H29N4O+
SMILES:   O(Cc1ccccc1)c1ccc(-n2nc(c3CCNc23)C2CCC[NH+](C2)C)cc1
InChI:   InChI=1/C24H28N4O/c1-27-15-5-8-19(16-27)23-22-13-14-25-24(22)28(26-23)20-9-11-21(12-10-20)29-17-18-6-3-2-4-7-18/h2-4,6-7,9-12,19,25H,5,8,13-17H2,1H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.523 g/mol  logS: -4.13705  SlogP: 3.07777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418345  Sterimol/B1: 2.13818  Sterimol/B2: 2.51376  Sterimol/B3: 5.46256
  Sterimol/B4: 9.98442  Sterimol/L: 20.0626 
 
 Surface and Volume Properties
  Accessible surface: 719.739  Positive charged surface: 521.778  Negative charged surface: 197.962  Volume: 403
  Hydrophobic surface: 634.457  Hydrophilic surface: 85.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03052243
PUBCHEM-ZINC03707612