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MMsINC code: MMs03029342

Type: Ionized
Formula: C₁₉H₂₁N₂O+

SMILES:

O(C)c1cc2c3CC([NH2+]C(c3[nH]c2cc1)c1ccccc1)C

InChI:

InChI=1/C19H20N2O/c1-12-10-16-15-11-14(22-2)8-9-17(15)21-19(16)18(20-12)13-6-4-3-5-7-13/h3-9,11-12,18,20-21H,10H2,1-2H3/p+1/t12-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4728 kcal/mol

Physical Properties
Molecular Weight: 293.39 g/mol	logS: -3.87317	SlogP: 2.86937	Reactive groups: 0

Topological Properties
Globularity: 0.0770961	Sterimol/B1: 2.31466	Sterimol/B2: 3.72899	Sterimol/B3: 3.87514
Sterimol/B4: 9.07781	Sterimol/L: 15.7891

Surface and Volume Properties
Accessible surface: 557.405	Positive charged surface: 386.314	Negative charged surface: 166.039	Volume: 303.375
Hydrophobic surface: 491.951	Hydrophilic surface: 65.454

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs03029341
PUBCHEM-ZINC03635202