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PUBCHEM-ZINC03872907

 MMsINC code: MMs03081585
Type: Neutral
Formula: C16H15Cl2N
SMILES:   Clc1cc(ccc1Cl)C1CC(NC)c2c1cccc2
InChI:   InChI=1/C16H15Cl2N/c1-19-16-9-13(11-4-2-3-5-12(11)16)10-6-7-14(17)15(18)8-10/h2-8,13,16,19H,9H2,1H3/t13-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.209 g/mol  logS: -4.62206  SlogP: 4.885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156744  Sterimol/B1: 2.40185  Sterimol/B2: 4.21348  Sterimol/B3: 4.85848
  Sterimol/B4: 7.158  Sterimol/L: 13.9572 
 
 Surface and Volume Properties
  Accessible surface: 495.214  Positive charged surface: 261.475  Negative charged surface: 233.739  Volume: 271.625
  Hydrophobic surface: 472.142  Hydrophilic surface: 23.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03081586
PUBCHEM-ZINC03872907