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PUBCHEM-ZINC02020764

 MMsINC code: MMs02856063
Type: Neutral
Formula: C19H25N
SMILES:   N(C(CCc1ccccc1)c1ccccc1)(CC)CC
InChI:   InChI=1/C19H25N/c1-3-20(4-2)19(18-13-9-6-10-14-18)16-15-17-11-7-5-8-12-17/h5-14,19H,3-4,15-16H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=224.655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.416 g/mol  logS: -3.94189  SlogP: 4.79777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251444  Sterimol/B1: 2.12865  Sterimol/B2: 3.62598  Sterimol/B3: 5.35058
  Sterimol/B4: 8.0481  Sterimol/L: 14.0194 
 
 Surface and Volume Properties
  Accessible surface: 525.263  Positive charged surface: 336.138  Negative charged surface: 189.125  Volume: 299.375
  Hydrophobic surface: 493.369  Hydrophilic surface: 31.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs02856064
PUBCHEM-ZINC02020764