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NCID-ZINC01730781

 MMsINC code: MMs02353612
Type: Neutral
Formula: C25H36N2O
SMILES:   O=C(NCC(C(C)C)(CCN(C)C)c1c2c(ccc1)cccc2)CC=C(C)C
InChI:   InChI=1/C25H36N2O/c1-19(2)14-15-24(28)26-18-25(20(3)4,16-17-27(5)6)23-13-9-11-21-10-7-8-12-22(21)23/h7-14,20H,15-18H2,1-6H3,(H,26,28)/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=261.222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.576 g/mol  logS: -6.02919  SlogP: 5.1578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204272  Sterimol/B1: 2.52373  Sterimol/B2: 6.02432  Sterimol/B3: 6.93688
  Sterimol/B4: 6.95011  Sterimol/L: 15.5481 
 
 Surface and Volume Properties
  Accessible surface: 673.926  Positive charged surface: 470.795  Negative charged surface: 196.255  Volume: 409.5
  Hydrophobic surface: 597.499  Hydrophilic surface: 76.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02353613
NCID-ZINC01730781