MMsINC Database Search


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MMsINC code: MMs00365138

Type: Ionized
Formula: C₂₀H₂₂NO₃-

SMILES:

O=C(NCc1ccccc1)C(Cc1cc(cc(c1)C)C)CC(=O)[O-]

InChI:

InChI=1/C20H23NO3/c1-14-8-15(2)10-17(9-14)11-18(12-19(22)23)20(24)21-13-16-6-4-3-5-7-16/h3-10,18H,11-13H2,1-2H3,(H,21,24)(H,22,23)/p-1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.8519 kcal/mol

Physical Properties
Molecular Weight: 324.4 g/mol	logS: -4.20291	SlogP: 2.18491	Reactive groups: 0

Topological Properties
Globularity: 0.0578838	Sterimol/B1: 2.37779	Sterimol/B2: 2.74126	Sterimol/B3: 4.54109
Sterimol/B4: 7.27221	Sterimol/L: 16.8184

Surface and Volume Properties
Accessible surface: 594.586	Positive charged surface: 349.307	Negative charged surface: 245.279	Volume: 329
Hydrophobic surface: 497.164	Hydrophilic surface: 97.422

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:

MMs00365137
ASINEX-ZINC04719267