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CHEMBRIDGE-ZINC02811250

 MMsINC code: MMs00717155
Type: Neutral
Formula: C25H35ClN2O
SMILES:   Clc1cc(N2CCN(CC2)Cc2cc(C(C)(C)C)c(O)c(c2)C(C)(C)C)ccc1
InChI:   InChI=1/C25H35ClN2O/c1-24(2,3)21-14-18(15-22(23(21)29)25(4,5)6)17-27-10-12-28(13-11-27)20-9-7-8-19(26)16-20/h7-9,14-16,29H,10-13,17H2,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=198.726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.021 g/mol  logS: -6.91152  SlogP: 6.2292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12213  Sterimol/B1: 2.33991  Sterimol/B2: 3.94431  Sterimol/B3: 4.60499
  Sterimol/B4: 9.75244  Sterimol/L: 17.0117 
 
 Surface and Volume Properties
  Accessible surface: 710.098  Positive charged surface: 456.928  Negative charged surface: 253.17  Volume: 427
  Hydrophobic surface: 576.309  Hydrophilic surface: 133.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00717156
CHEMBRIDGE-ZINC02811250