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PUBCHEM-ZINC01851443

 MMsINC code: MMs02825821
Type: Neutral
Formula: C14H21N3O
SMILES:   O=C1NCC(N1CCCN(C)C)c1ccccc1
InChI:   InChI=1/C14H21N3O/c1-16(2)9-6-10-17-13(11-15-14(17)18)12-7-4-3-5-8-12/h3-5,7-8,13H,6,9-11H2,1-2H3,(H,15,18)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.5955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.342 g/mol  logS: -1.51474  SlogP: 1.8001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177023  Sterimol/B1: 2.46247  Sterimol/B2: 4.78054  Sterimol/B3: 4.84537
  Sterimol/B4: 6.18028  Sterimol/L: 12.4676 
 
 Surface and Volume Properties
  Accessible surface: 486.28  Positive charged surface: 387.023  Negative charged surface: 99.2564  Volume: 257.375
  Hydrophobic surface: 411.354  Hydrophilic surface: 74.926
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02825822
PUBCHEM-ZINC01851443