MMsINC Database Search


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MMsINC code: MMs00896324

Type: Ionized
Formula: C₁₆H₂₁N₂O₃-

SMILES:

O=C(Nc1ccc(N2CCC(CC2)C)cc1)CCC(=O)[O-]

InChI:

InChI=1/C16H22N2O3/c1-12-8-10-18(11-9-12)14-4-2-13(3-5-14)17-15(19)6-7-16(20)21/h2-5,12H,6-11H2,1H3,(H,17,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.247 kcal/mol

Physical Properties
Molecular Weight: 289.355 g/mol	logS: -2.80388	SlogP: 1.3915	Reactive groups: 0

Topological Properties
Globularity: 0.035189	Sterimol/B1: 2.30517	Sterimol/B2: 2.49769	Sterimol/B3: 4.76267
Sterimol/B4: 5.14051	Sterimol/L: 19.0303

Surface and Volume Properties
Accessible surface: 557.15	Positive charged surface: 372.049	Negative charged surface: 185.101	Volume: 288.5
Hydrophobic surface: 383.91	Hydrophilic surface: 173.24

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00896323
CHEMDIV-ZINC02944899