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MMsINC code: MMs01990593

Type: Ionized
Formula: C₁₉H₂₁N₂O₃-

SMILES:

O=C(N1CCN(CC1)c1cc2c(cc1)cccc2)CCCC(=O)[O-]

InChI:

InChI=1/C19H22N2O3/c22-18(6-3-7-19(23)24)21-12-10-20(11-13-21)17-9-8-15-4-1-2-5-16(15)14-17/h1-2,4-5,8-9,14H,3,6-7,10-13H2,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7458 kcal/mol

Physical Properties
Molecular Weight: 325.388 g/mol	logS: -3.62749	SlogP: 1.4086	Reactive groups: 0

Topological Properties
Globularity: 0.0311647	Sterimol/B1: 3.51754	Sterimol/B2: 3.52412	Sterimol/B3: 3.64641
Sterimol/B4: 5.10458	Sterimol/L: 19.8756

Surface and Volume Properties
Accessible surface: 590.957	Positive charged surface: 363.624	Negative charged surface: 216.841	Volume: 321.75
Hydrophobic surface: 451.34	Hydrophilic surface: 139.617

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

MMs01990592
IFLAB-ZINC02457486