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PEAKDALE-ZINC01736495

 MMsINC code: MMs02614116
Type: Ionized
Formula: C19H29N4O2+
SMILES:   O=C1N(C)C(=O)N(Cc2cc(cc(c2)C)C)C(NCCC[NH+](C)C)=C1
InChI:   InChI=1/C19H28N4O2/c1-14-9-15(2)11-16(10-14)13-23-17(20-7-6-8-21(3)4)12-18(24)22(5)19(23)25/h9-12,20H,6-8,13H2,1-5H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.2069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.467 g/mol  logS: -3.11378  SlogP: 0.92944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120289  Sterimol/B1: 2.11759  Sterimol/B2: 2.32294  Sterimol/B3: 6.03267
  Sterimol/B4: 9.74169  Sterimol/L: 16.594 
 
 Surface and Volume Properties
  Accessible surface: 661.269  Positive charged surface: 510.309  Negative charged surface: 150.959  Volume: 364.75
  Hydrophobic surface: 512.395  Hydrophilic surface: 148.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02614115
PEAKDALE-ZINC01736495