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NCID-ZINC06010394

 MMsINC code: MMs02517188
Type: Neutral
Formula: C20H33Cl2N3
SMILES:   Clc1cc(ccc1Cl)CCN(CCCN(CCCN1CCCC1)C)C
InChI:   InChI=1/C20H33Cl2N3/c1-23(12-6-15-25-13-3-4-14-25)10-5-11-24(2)16-9-18-7-8-19(21)20(22)17-18/h7-8,17H,3-6,9-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.411 g/mol  logS: -3.53808  SlogP: 4.27547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291783  Sterimol/B1: 2.06496  Sterimol/B2: 3.3717  Sterimol/B3: 3.55374
  Sterimol/B4: 8.11554  Sterimol/L: 23.7062 
 
 Surface and Volume Properties
  Accessible surface: 722.725  Positive charged surface: 519.149  Negative charged surface: 203.576  Volume: 394.75
  Hydrophobic surface: 715.398  Hydrophilic surface: 7.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02517189
NCID-ZINC06010394