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IBS-ZINC02126366

 MMsINC code: MMs01791532
Type: Ionized
Formula: C25H29N4O2+
SMILES:   O(C)c1ccc(cc1Cn1nc(cc1C)C)C1[NH2+]CCc2c1[nH]c1c2cc(OC)cc1
InChI:   InChI=1/C25H28N4O2/c1-15-11-16(2)29(28-15)14-18-12-17(5-8-23(18)31-4)24-25-20(9-10-26-24)21-13-19(30-3)6-7-22(21)27-25/h5-8,11-13,24,26-27H,9-10,14H2,1-4H3/p+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.533 g/mol  logS: -4.32107  SlogP: 3.61751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201575  Sterimol/B1: 2.35215  Sterimol/B2: 2.48078  Sterimol/B3: 7.79909
  Sterimol/B4: 10.0582  Sterimol/L: 16.7805 
 
 Surface and Volume Properties
  Accessible surface: 716.982  Positive charged surface: 536.15  Negative charged surface: 175.421  Volume: 423.5
  Hydrophobic surface: 641.529  Hydrophilic surface: 75.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01791531
IBS-ZINC02126366