MMsINC Database Search


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MMsINC code: MMs03609488

Type: Ionized
Formula: C₁₅H₁₇N₂O₃-

SMILES:

O=C1CC(CC(Nc2cc(ccc2N)C(=O)[O-])=C1)(C)C

InChI:

InChI=1/C15H18N2O3/c1-15(2)7-10(6-11(18)8-15)17-13-5-9(14(19)20)3-4-12(13)16/h3-6,17H,7-8,16H2,1-2H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0576 kcal/mol

Physical Properties
Molecular Weight: 273.312 g/mol	logS: -3.17968	SlogP: 1.3172	Reactive groups: 1

Topological Properties
Globularity: 0.165939	Sterimol/B1: 2.38667	Sterimol/B2: 3.99771	Sterimol/B3: 5.64383
Sterimol/B4: 5.83673	Sterimol/L: 12.5384

Surface and Volume Properties
Accessible surface: 495.291	Positive charged surface: 284.031	Negative charged surface: 211.26	Volume: 264.625
Hydrophobic surface: 263.183	Hydrophilic surface: 232.108

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03609487
PUBCHEM-ZINC06201934