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MMsINC code: MMs00853974

Type: Ionized
Formula: C₁₃H₁₇N₂O+

SMILES:

O(C)c1cc2c3c([nH]c2cc1)CC[NH+](C3)C

InChI:

InChI=1/C13H16N2O/c1-15-6-5-13-11(8-15)10-7-9(16-2)3-4-12(10)14-13/h3-4,7,14H,5-6,8H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.464 kcal/mol

Physical Properties
Molecular Weight: 217.292 g/mol	logS: -1.90901	SlogP: 1.01367	Reactive groups: 0

Topological Properties
Globularity: 0.0286012	Sterimol/B1: 2.35158	Sterimol/B2: 2.50602	Sterimol/B3: 3.07153
Sterimol/B4: 6.30746	Sterimol/L: 13.8957

Surface and Volume Properties
Accessible surface: 442.849	Positive charged surface: 361.89	Negative charged surface: 76.4247	Volume: 226
Hydrophobic surface: 361.871	Hydrophilic surface: 80.978

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs00853973
CHEMDIV-ZINC00487716