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NCID-ZINC05121039

 MMsINC code: MMs02443247
Type: Neutral
Formula: C24H36N4O2
SMILES:   OC(CN1CCN(CC1)CC(O)CNc1ccc(cc1)C)CNc1ccc(cc1)C
InChI:   InChI=1/C24H36N4O2/c1-19-3-7-21(8-4-19)25-15-23(29)17-27-11-13-28(14-12-27)18-24(30)16-26-22-9-5-20(2)6-10-22/h3-10,23-26,29-30H,11-18H2,1-2H3/t23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.578 g/mol  logS: -3.25952  SlogP: 2.16684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221104  Sterimol/B1: 2.76286  Sterimol/B2: 3.19485  Sterimol/B3: 4.24608
  Sterimol/B4: 6.9616  Sterimol/L: 26.5089 
 
 Surface and Volume Properties
  Accessible surface: 795.363  Positive charged surface: 571.372  Negative charged surface: 223.991  Volume: 432.125
  Hydrophobic surface: 679.73  Hydrophilic surface: 115.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02443248
NCID-ZINC05121039