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CHEMBRIDGE-ZINC02182514

 MMsINC code: MMs00703795
Type: Neutral
Formula: C25H27N3O
SMILES:   OC(CN1CCN(CC1)c1ccccc1)Cn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C25H27N3O/c29-21(18-26-14-16-27(17-15-26)20-8-2-1-3-9-20)19-28-24-12-6-4-10-22(24)23-11-5-7-13-25(23)28/h1-13,21,29H,14-19H2/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.511 g/mol  logS: -4.98141  SlogP: 4.244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0899724  Sterimol/B1: 2.91285  Sterimol/B2: 5.34195  Sterimol/B3: 5.71115
  Sterimol/B4: 6.17611  Sterimol/L: 18.3571 
 
 Surface and Volume Properties
  Accessible surface: 669.786  Positive charged surface: 421.473  Negative charged surface: 237.078  Volume: 396.5
  Hydrophobic surface: 631.186  Hydrophilic surface: 38.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00703796
CHEMBRIDGE-ZINC02182514