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AURORAFEINCHEMIE-ZINC01836234

 MMsINC code: MMs00449125
Type: Neutral
Formula: C25H35NO
SMILES:   O1CCC(CC1(C)C)C(Cc1ccccc1)CCNC(C)c1ccccc1
InChI:   InChI=1/C25H35NO/c1-20(22-12-8-5-9-13-22)26-16-14-23(18-21-10-6-4-7-11-21)24-15-17-27-25(2,3)19-24/h4-13,20,23-24,26H,14-19H2,1-3H3/t20-,23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.561 g/mol  logS: -5.29928  SlogP: 5.88687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098255  Sterimol/B1: 3.52847  Sterimol/B2: 3.78787  Sterimol/B3: 4.58033
  Sterimol/B4: 6.7955  Sterimol/L: 18.37 
 
 Surface and Volume Properties
  Accessible surface: 660.424  Positive charged surface: 444.896  Negative charged surface: 215.528  Volume: 400.25
  Hydrophobic surface: 589.539  Hydrophilic surface: 70.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00449126
AURORAFEINCHEMIE-ZINC01836234