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PUBCHEM-ZINC05138341

 MMsINC code: MMs03210332
Type: Ionized
Formula: C18H24N3O+
SMILES:   O=C(N)C(CC[NH2+]C(C)C)(c1ccccc1)c1ncccc1
InChI:   InChI=1/C18H23N3O/c1-14(2)20-13-11-18(17(19)22,15-8-4-3-5-9-15)16-10-6-7-12-21-16/h3-10,12,14,20H,11,13H2,1-2H3,(H2,19,22)/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.5869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.41 g/mol  logS: -2.70901  SlogP: 1.2149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204915  Sterimol/B1: 3.03341  Sterimol/B2: 3.45215  Sterimol/B3: 5.71566
  Sterimol/B4: 7.62623  Sterimol/L: 14.5657 
 
 Surface and Volume Properties
  Accessible surface: 570.692  Positive charged surface: 388.831  Negative charged surface: 181.861  Volume: 318.5
  Hydrophobic surface: 437.871  Hydrophilic surface: 132.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03210331
PUBCHEM-ZINC05138341