MMsINC Database Search


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MMsINC code: MMs01725686

Type: Ionized
Formula: C₁₉H₂₁N₂O₃-

SMILES:

O=C(N(Nc1ccccc1)c1ccccc1)C(CCCC)C(=O)[O-]

InChI:

InChI=1/C19H22N2O3/c1-2-3-14-17(19(23)24)18(22)21(16-12-8-5-9-13-16)20-15-10-6-4-7-11-15/h4-13,17,20H,2-3,14H2,1H3,(H,23,24)/p-1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5976 kcal/mol

Physical Properties
Molecular Weight: 325.388 g/mol	logS: -4.88777	SlogP: 2.603	Reactive groups: 0

Topological Properties
Globularity: 0.178304	Sterimol/B1: 2.95218	Sterimol/B2: 4.93745	Sterimol/B3: 6.05625
Sterimol/B4: 6.87629	Sterimol/L: 15.4624

Surface and Volume Properties
Accessible surface: 588.656	Positive charged surface: 340.007	Negative charged surface: 248.649	Volume: 327.875
Hydrophobic surface: 470.85	Hydrophilic surface: 117.806

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

MMs01725685
FDA-ZINC01843306