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PUBCHEM-ZINC03604173

 MMsINC code: MMs03019918
Type: Neutral
Formula: C24H27N3O
SMILES:   OC1(c2c(n(nc2-c2ccccc2)CC)-c2c1cccc2)C1CCN(CC1)C
InChI:   InChI=1/C24H27N3O/c1-3-27-23-19-11-7-8-12-20(19)24(28,18-13-15-26(2)16-14-18)21(23)22(25-27)17-9-5-4-6-10-17/h4-12,18,28H,3,13-16H2,1-2H3/t24-/m1/s1

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Potential Energy
Epot(MMFF94)=125.932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.5 g/mol  logS: -5.25252  SlogP: 4.706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.28867  Sterimol/B1: 2.09277  Sterimol/B2: 5.31348  Sterimol/B3: 6.80943
  Sterimol/B4: 9.51632  Sterimol/L: 13.7444 
 
 Surface and Volume Properties
  Accessible surface: 626.447  Positive charged surface: 435.102  Negative charged surface: 191.346  Volume: 380.625
  Hydrophobic surface: 548.79  Hydrophilic surface: 77.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules


MMs03019919
PUBCHEM-ZINC03604173