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ACDBLOCKS-ZINC02534021

 MMsINC code: MMs00000619
Type: Ionized
Formula: C17H20NO+
SMILES:   O(c1cc(ccc1)C1[NH2+]CCCC1)c1ccccc1
InChI:   InChI=1/C17H19NO/c1-2-8-15(9-3-1)19-16-10-6-7-14(13-16)17-11-4-5-12-18-17/h1-3,6-10,13,17-18H,4-5,11-12H2/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.353 g/mol  logS: -3.63785  SlogP: 3.3628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12169  Sterimol/B1: 2.37507  Sterimol/B2: 3.4875  Sterimol/B3: 4.18181
  Sterimol/B4: 7.6104  Sterimol/L: 13.6947 
 
 Surface and Volume Properties
  Accessible surface: 518.092  Positive charged surface: 359.929  Negative charged surface: 158.164  Volume: 271.125
  Hydrophobic surface: 483.662  Hydrophilic surface: 34.43
 
 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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Parent related molecule:


MMs00000618
ACDBLOCKS-ZINC02534021