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MMsINC code: MMs03426393

Type: Ionized
Formula: C₁₄H₁₇N₂O₂+

SMILES:

O(C)c1ccc(cc1O)C[NH2+]Cc1cccnc1

InChI:

InChI=1/C14H16N2O2/c1-18-14-5-4-11(7-13(14)17)8-16-10-12-3-2-6-15-9-12/h2-7,9,16-17H,8,10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0245 kcal/mol

Physical Properties
Molecular Weight: 245.302 g/mol	logS: -1.29918	SlogP: 1.5922	Reactive groups: 0

Topological Properties
Globularity: 0.113166	Sterimol/B1: 2.7824	Sterimol/B2: 3.32301	Sterimol/B3: 4.9225
Sterimol/B4: 5.3161	Sterimol/L: 15.7101

Surface and Volume Properties
Accessible surface: 502.519	Positive charged surface: 379.244	Negative charged surface: 123.275	Volume: 250.25
Hydrophobic surface: 406.807	Hydrophilic surface: 95.712

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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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Parent related molecule:

MMs03426392
PUBCHEM-ZINC05880307