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ENAMINE-ZINC06560682

 MMsINC code: MMs01674476
Type: Neutral
Formula: C18H30N+
SMILES:   [NH2+](Cc1ccc(cc1)C)CCC(CCC=C(C)C)C
InChI:   InChI=1/C18H29N/c1-15(2)6-5-7-16(3)12-13-19-14-18-10-8-17(4)9-11-18/h6,8-11,16,19H,5,7,12-14H2,1-4H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.7353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.445 g/mol  logS: -4.98819  SlogP: 4.09742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485836  Sterimol/B1: 2.70879  Sterimol/B2: 2.72885  Sterimol/B3: 4.29713
  Sterimol/B4: 6.62093  Sterimol/L: 19.768 
 
 Surface and Volume Properties
  Accessible surface: 621.317  Positive charged surface: 445.922  Negative charged surface: 175.395  Volume: 316.5
  Hydrophobic surface: 560.683  Hydrophilic surface: 60.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs01674477
ENAMINE-ZINC06560682