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MMsINC code: MMs03456488

Type: Ionized
Formula: C₁₉H₂₃N₂O₂+

SMILES:

Oc1cc(ccc1)C(CC(=O)N1CC[NH2+]CC1)c1ccccc1

InChI:

InChI=1/C19H22N2O2/c22-17-8-4-7-16(13-17)18(15-5-2-1-3-6-15)14-19(23)21-11-9-20-10-12-21/h1-8,13,18,20,22H,9-12,14H2/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9505 kcal/mol

Physical Properties
Molecular Weight: 311.405 g/mol	logS: -2.54031	SlogP: 1.3198	Reactive groups: 0

Topological Properties
Globularity: 0.15012	Sterimol/B1: 2.47481	Sterimol/B2: 3.3704	Sterimol/B3: 4.94224
Sterimol/B4: 8.73888	Sterimol/L: 14.9597

Surface and Volume Properties
Accessible surface: 576.952	Positive charged surface: 414.35	Negative charged surface: 162.602	Volume: 319.125
Hydrophobic surface: 447.996	Hydrophilic surface: 128.956

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03456487
PUBCHEM-ZINC05947628