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PUBCHEM-ZINC03687911

 MMsINC code: MMs03042370
Type: Neutral
Formula: C24H32N2O
SMILES:   O(CC)c1ccccc1-c1[nH]c2c(cc(cc2)C(CC)C)c1CCCCN
InChI:   InChI=1/C24H32N2O/c1-4-17(3)18-13-14-22-21(16-18)19(10-8-9-15-25)24(26-22)20-11-6-7-12-23(20)27-5-2/h6-7,11-14,16-17,26H,4-5,8-10,15,25H2,1-3H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.0476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.533 g/mol  logS: -6.59706  SlogP: 6.02847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184787  Sterimol/B1: 5.14422  Sterimol/B2: 5.43477  Sterimol/B3: 5.73681
  Sterimol/B4: 7.01381  Sterimol/L: 16.8719 
 
 Surface and Volume Properties
  Accessible surface: 714.755  Positive charged surface: 511.629  Negative charged surface: 197.988  Volume: 399.25
  Hydrophobic surface: 562.327  Hydrophilic surface: 152.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03042371
PUBCHEM-ZINC03687911