MMsINC Database Search


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MMsINC code: MMs00571287

Type: Ionized
Formula: C₂₀H₂₂NO₃-

SMILES:

O=C(CC(CC(=O)[O-])(C)C)C1Cc2c3c(ccc2NC1)cccc3

InChI:

InChI=1/C20H23NO3/c1-20(2,11-19(23)24)10-18(22)14-9-16-15-6-4-3-5-13(15)7-8-17(16)21-12-14/h3-8,14,21H,9-12H2,1-2H3,(H,23,24)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9524 kcal/mol

Physical Properties
Molecular Weight: 324.4 g/mol	logS: -4.58326	SlogP: 2.54937	Reactive groups: 1

Topological Properties
Globularity: 0.0567151	Sterimol/B1: 3.31461	Sterimol/B2: 4.02446	Sterimol/B3: 4.13255
Sterimol/B4: 6.54308	Sterimol/L: 16.3189

Surface and Volume Properties
Accessible surface: 574.258	Positive charged surface: 344.74	Negative charged surface: 218.135	Volume: 325.5
Hydrophobic surface: 414.247	Hydrophilic surface: 160.011

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

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Parent related molecule:

MMs00571286
CHEMBLOCK-ZINC04708031