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PUBCHEM-ZINC05413440

 MMsINC code: MMs03261324
Type: Neutral
Formula: C23H45N3O
SMILES:   O=C1NCCCCNCCCN2C(CCCCCCCCCC1)CCCC2
InChI:   InChI=1/C23H45N3O/c27-23-16-8-6-4-2-1-3-5-7-14-22-15-9-12-20-26(22)21-13-18-24-17-10-11-19-25-23/h22,24H,1-21H2,(H,25,27)/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=90.2121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.633 g/mol  logS: -4.51479  SlogP: 4.6316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515331  Sterimol/B1: 2.53251  Sterimol/B2: 2.95591  Sterimol/B3: 3.5892
  Sterimol/B4: 10.3761  Sterimol/L: 16.9532 
 
 Surface and Volume Properties
  Accessible surface: 695.866  Positive charged surface: 586.959  Negative charged surface: 108.907  Volume: 427
  Hydrophobic surface: 631.809  Hydrophilic surface: 64.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03261325
PUBCHEM-ZINC05413440