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IBS-ZINC05343179

 MMsINC code: MMs01940501
Type: Ionized
Formula: C24H32N5O2+
SMILES:   O(C)c1ccc(cc1)C(=O)Nc1cc2nc(n(c2cc1)C)CCN1CC[NH+](CC1)CC
InChI:   InChI=1/C24H31N5O2/c1-4-28-13-15-29(16-14-28)12-11-23-26-21-17-19(7-10-22(21)27(23)2)25-24(30)18-5-8-20(31-3)9-6-18/h5-10,17H,4,11-16H2,1-3H3,(H,25,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.4746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.553 g/mol  logS: -3.83325  SlogP: 1.95627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012424  Sterimol/B1: 2.7231  Sterimol/B2: 3.81201  Sterimol/B3: 4.39116
  Sterimol/B4: 6.23329  Sterimol/L: 25.5237 
 
 Surface and Volume Properties
  Accessible surface: 770.836  Positive charged surface: 589.008  Negative charged surface: 181.828  Volume: 432.375
  Hydrophobic surface: 650.733  Hydrophilic surface: 120.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01940500
IBS-ZINC05343179