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MMsINC code: MMs03064018

Type: Ionized
Formula: C₁₉H₂₁N₂O+

SMILES:

O(C)c1ccc(cc1C1[NH2+]CCc2c1[nH]c1c2cccc1)C

InChI:

InChI=1/C19H20N2O/c1-12-7-8-17(22-2)15(11-12)18-19-14(9-10-20-18)13-5-3-4-6-16(13)21-19/h3-8,11,18,20-21H,9-10H2,1-2H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4268 kcal/mol

Physical Properties
Molecular Weight: 293.39 g/mol	logS: -4.01988	SlogP: 2.78929	Reactive groups: 0

Topological Properties
Globularity: 0.16724	Sterimol/B1: 2.23233	Sterimol/B2: 2.26725	Sterimol/B3: 5.54257
Sterimol/B4: 8.52545	Sterimol/L: 14.4871

Surface and Volume Properties
Accessible surface: 549.107	Positive charged surface: 402.389	Negative charged surface: 142.132	Volume: 304.125
Hydrophobic surface: 496.402	Hydrophilic surface: 52.705

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:

MMs03064017
PUBCHEM-ZINC03736555