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NCID-ZINC01640914

 MMsINC code: MMs02282952
Type: Tautomer
Formula: C19H30ClN3+2
SMILES:   Clc1cc2nccc(c2cc1)C[NH2+]C(CCC[NH+](CC)CC)C
InChI:   InChI=1/C19H28ClN3/c1-4-23(5-2)12-6-7-15(3)22-14-16-10-11-21-19-13-17(20)8-9-18(16)19/h8-11,13,15,22H,4-7,12,14H2,1-3H3/p+2/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.923 g/mol  logS: -3.68249  SlogP: 2.3114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127819  Sterimol/B1: 2.43244  Sterimol/B2: 4.36565  Sterimol/B3: 6.42604
  Sterimol/B4: 6.48664  Sterimol/L: 17.2747 
 
 Surface and Volume Properties
  Accessible surface: 654.673  Positive charged surface: 442.418  Negative charged surface: 207.602  Volume: 360.25
  Hydrophobic surface: 543.875  Hydrophilic surface: 110.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs02282951
NCID-ZINC01640914