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CHEMBLOCK-ZINC04686594

 MMsINC code: MMs00568760
Type: Neutral
Formula: C18H26N3+
SMILES:   [NH2+]1CCC(CC1)c1n[nH]c(c1)-c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C18H25N3/c1-18(2,3)15-6-4-13(5-7-15)16-12-17(21-20-16)14-8-10-19-11-9-14/h4-7,12,14,19H,8-11H2,1-3H3,(H,20,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.4028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.427 g/mol  logS: -4.59312  SlogP: 2.815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515038  Sterimol/B1: 2.43106  Sterimol/B2: 2.56581  Sterimol/B3: 4.93753
  Sterimol/B4: 5.52518  Sterimol/L: 17.3774 
 
 Surface and Volume Properties
  Accessible surface: 570.836  Positive charged surface: 428.238  Negative charged surface: 142.598  Volume: 309.25
  Hydrophobic surface: 411.252  Hydrophilic surface: 159.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules


MMs00568761
CHEMBLOCK-ZINC04686594