MMsINC Database Search


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MMsINC code: MMs01990331

Type: Ionized
Formula: C₁₉H₁₉N₂O₃-

SMILES:

O=C(N1CCN(CC1)c1ccc(cc1)C(=O)[O-])c1ccccc1C

InChI:

InChI=1/C19H20N2O3/c1-14-4-2-3-5-17(14)18(22)21-12-10-20(11-13-21)16-8-6-15(7-9-16)19(23)24/h2-9H,10-13H2,1H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1602 kcal/mol

Physical Properties
Molecular Weight: 323.372 g/mol	logS: -3.99938	SlogP: 1.32092	Reactive groups: 0

Topological Properties
Globularity: 0.0879578	Sterimol/B1: 2.46312	Sterimol/B2: 2.48339	Sterimol/B3: 5.55549
Sterimol/B4: 5.61588	Sterimol/L: 17.4925

Surface and Volume Properties
Accessible surface: 565.832	Positive charged surface: 323.507	Negative charged surface: 242.325	Volume: 316.875
Hydrophobic surface: 436.869	Hydrophilic surface: 128.963

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

search links for this molecule:

Parent related molecule:

MMs01990330
IFLAB-ZINC02457215