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MMsINC code: MMs03030481

Type: Ionized
Formula: C₁₉H₂₁N₂O+

SMILES:

O(C)c1cc2c3c([nH]c2cc1)C([NH2+]CC3)Cc1ccccc1

InChI:

InChI=1/C19H20N2O/c1-22-14-7-8-17-16(12-14)15-9-10-20-18(19(15)21-17)11-13-5-3-2-4-6-13/h2-8,12,18,20-21H,9-11H2,1H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5129 kcal/mol

Physical Properties
Molecular Weight: 293.39 g/mol	logS: -3.60743	SlogP: 2.67524	Reactive groups: 0

Topological Properties
Globularity: 0.0480146	Sterimol/B1: 3.50863	Sterimol/B2: 3.64897	Sterimol/B3: 4.34519
Sterimol/B4: 5.05413	Sterimol/L: 18.4135

Surface and Volume Properties
Accessible surface: 558.25	Positive charged surface: 394.284	Negative charged surface: 158.577	Volume: 302.5
Hydrophobic surface: 501.787	Hydrophilic surface: 56.463

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

search links for this molecule:

Parent related molecule:

MMs03030480
PUBCHEM-ZINC03638544