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IBS-ZINC02296438

 MMsINC code: MMs01826443
Type: Ionized
Formula: C25H29N4O3+
SMILES:   O1c2cc(ccc2OC1)C[NH+]1CCN(CC1)CC(=O)N1CCc2[nH]c3c(c2C1)cccc3
InChI:   InChI=1/C25H28N4O3/c30-25(29-8-7-22-20(15-29)19-3-1-2-4-21(19)26-22)16-28-11-9-27(10-12-28)14-18-5-6-23-24(13-18)32-17-31-23/h1-6,13,26H,7-12,14-17H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.532 g/mol  logS: -3.69494  SlogP: 1.71477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497035  Sterimol/B1: 2.49753  Sterimol/B2: 3.52884  Sterimol/B3: 5.3679
  Sterimol/B4: 7.06804  Sterimol/L: 22.9238 
 
 Surface and Volume Properties
  Accessible surface: 735.234  Positive charged surface: 540.993  Negative charged surface: 188.998  Volume: 423.125
  Hydrophobic surface: 596.856  Hydrophilic surface: 138.378
 
 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:


MMs01826442
IBS-ZINC02296438