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PUBCHEM-ZINC02015732

 MMsINC code: MMs02852017
Type: Neutral
Formula: C18H23N
SMILES:   N(C(CC(c1ccccc1)c1ccccc1)C)(C)C
InChI:   InChI=1/C18H23N/c1-15(19(2)3)14-18(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15,18H,14H2,1-3H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.389 g/mol  logS: -3.48924  SlogP: 4.1587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237136  Sterimol/B1: 2.40147  Sterimol/B2: 3.59791  Sterimol/B3: 4.08562
  Sterimol/B4: 8.59409  Sterimol/L: 12.9561 
 
 Surface and Volume Properties
  Accessible surface: 483.13  Positive charged surface: 333.736  Negative charged surface: 149.394  Volume: 282
  Hydrophobic surface: 464.017  Hydrophilic surface: 19.113
 
 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


MMs02852018
PUBCHEM-ZINC02015732