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CHEMDIV-ZINC06803310

 MMsINC code: MMs01030457
Type: Neutral
Formula: C26H33N3O2
SMILES:   OC(=O)c1n(c2c(cccc2)c1CNCC1N(CCC1)CC)Cc1cc(ccc1C)C
InChI:   InChI=1/C26H33N3O2/c1-4-28-13-7-8-21(28)15-27-16-23-22-9-5-6-10-24(22)29(25(23)26(30)31)17-20-14-18(2)11-12-19(20)3/h5-6,9-12,14,21,27H,4,7-8,13,15-17H2,1-3H3,(H,30,31)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.569 g/mol  logS: -4.92483  SlogP: 5.11134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224557  Sterimol/B1: 2.13424  Sterimol/B2: 6.0725  Sterimol/B3: 7.10626
  Sterimol/B4: 7.24674  Sterimol/L: 15.0395 
 
 Surface and Volume Properties
  Accessible surface: 700.293  Positive charged surface: 490.192  Negative charged surface: 206.872  Volume: 434.5
  Hydrophobic surface: 603.163  Hydrophilic surface: 97.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01030458
CHEMDIV-ZINC06803310