MMsINC Database Search


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MMsINC code: MMs00838587

Type: Ionized
Formula: C₁₇H₁₉N₂O₃-

SMILES:

O=C([O-])c1[nH]c2c(cccc2)c1CC(=O)N1CCC(CC1)C

InChI:

InChI=1/C17H20N2O3/c1-11-6-8-19(9-7-11)15(20)10-13-12-4-2-3-5-14(12)18-16(13)17(21)22/h2-5,11,18H,6-10H2,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0893 kcal/mol

Physical Properties
Molecular Weight: 299.35 g/mol	logS: -3.42853	SlogP: 1.33237	Reactive groups: 0

Topological Properties
Globularity: 0.0721865	Sterimol/B1: 3.39823	Sterimol/B2: 4.05647	Sterimol/B3: 4.09636
Sterimol/B4: 6.98462	Sterimol/L: 15.6218

Surface and Volume Properties
Accessible surface: 540.628	Positive charged surface: 340.153	Negative charged surface: 196.188	Volume: 290.75
Hydrophobic surface: 392.129	Hydrophilic surface: 148.499

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:

MMs00838586
CHEMDIV-ZINC00201515