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PUBCHEM-ZINC05934166

 MMsINC code: MMs03451986
Type: Neutral
Formula: C26H29N3O2
SMILES:   OC1C(N(Cc2cc(N)ccc2)C(=O)NC1CCc1ccccc1)Cc1ccccc1
InChI:   InChI=1/C26H29N3O2/c27-22-13-7-12-21(16-22)18-29-24(17-20-10-5-2-6-11-20)25(30)23(28-26(29)31)15-14-19-8-3-1-4-9-19/h1-13,16,23-25,30H,14-15,17-18,27H2,(H,28,31)/t23-,24-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.6072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.537 g/mol  logS: -4.79393  SlogP: 4.03394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121261  Sterimol/B1: 2.93466  Sterimol/B2: 5.05676  Sterimol/B3: 5.52143
  Sterimol/B4: 8.01247  Sterimol/L: 17.6431 
 
 Surface and Volume Properties
  Accessible surface: 699.221  Positive charged surface: 436.78  Negative charged surface: 262.441  Volume: 420.375
  Hydrophobic surface: 556.447  Hydrophilic surface: 142.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Ions/Tautomers related molecules: no related molecules available.