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IBS-ZINC02126364

 MMsINC code: MMs01791530
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6362 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: 0.0623427  Sterimol/B1: 2.02447  Sterimol/B2: 3.02468  Sterimol/B3: 4.95848
  Sterimol/B4: 9.88311  Sterimol/L: 19.9647 
 
 Surface and Volume Properties
  Accessible surface: 730.109  Positive charged surface: 552.238  Negative charged surface: 172.663  Volume: 420.875
  Hydrophobic surface: 646.802  Hydrophilic surface: 83.307
 
 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:


MMs01791529
IBS-ZINC02126364