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MMsINC code: MMs01700143

Type: Neutral
Formula: C₁₉H₂₅N₂O₃-

SMILES:

O=C(N1CCN(CC1)c1ccccc1)CC1(CCCC1)CC(=O)[O-]

InChI:

InChI=1/C19H26N2O3/c22-17(14-19(15-18(23)24)8-4-5-9-19)21-12-10-20(11-13-21)16-6-2-1-3-7-16/h1-3,6-7H,4-5,8-15H2,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6106 kcal/mol

Physical Properties
Molecular Weight: 329.42 g/mol	logS: -3.70845	SlogP: 1.4257	Reactive groups: 0

Topological Properties
Globularity: 0.081219	Sterimol/B1: 3.21897	Sterimol/B2: 3.92567	Sterimol/B3: 4.58768
Sterimol/B4: 4.62504	Sterimol/L: 17.4752

Surface and Volume Properties
Accessible surface: 570.265	Positive charged surface: 393.761	Negative charged surface: 176.504	Volume: 332.25
Hydrophobic surface: 471.808	Hydrophilic surface: 98.457

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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Ions/Tautomers related molecules

MMs01700144
ENAMINE-ZINC06820305