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AURORAFEINCHEMIE-ZINC05158060

MMsINC code: MMs00472500

Type: Ionized
Formula: C₂₂H₂₅N₂O₃-

SMILES:

O=C([O-])C(NC(=O)N1CCC(CC1)Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C22H26N2O3/c25-21(26)20(16-18-9-5-2-6-10-18)23-22(27)24-13-11-19(12-14-24)15-17-7-3-1-4-8-17/h1-10,19-20H,11-16H2,(H,23,27)(H,25,26)/p-1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9115 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 365.453 g/mol	logS: -4.35553	SlogP: 2.01184	Reactive groups: 0

Topological Properties
Globularity: 0.0802388	Sterimol/B1: 3.59022	Sterimol/B2: 4.0501	Sterimol/B3: 4.37283
Sterimol/B4: 7.0093	Sterimol/L: 17.1901

Surface and Volume Properties
Accessible surface: 643.374	Positive charged surface: 394.087	Negative charged surface: 249.287	Volume: 368.125
Hydrophobic surface: 540.812	Hydrophilic surface: 102.562

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:

MMs00472499
AURORAFEINCHEMIE-ZINC05158060