MMsINC Database Search


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MMsINC code: MMs00397212

Type: Neutral
Formula: C₂₂H₂₁N₃O₄

SMILES:

O=C1c2c(N(CC(=O)N(CC=C)CC(=O)NCc3ccccc3)C1=O)cccc2

InChI:

InChI=1/C22H21N3O4/c1-2-12-24(14-19(26)23-13-16-8-4-3-5-9-16)20(27)15-25-18-11-7-6-10-17(18)21(28)22(25)29/h2-11H,1,12-15H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3977 kcal/mol

Physical Properties
Molecular Weight: 391.427 g/mol	logS: -4.43801	SlogP: 1.8133	Reactive groups: 0

Topological Properties
Globularity: 0.0732988	Sterimol/B1: 2.36993	Sterimol/B2: 3.71954	Sterimol/B3: 4.79945
Sterimol/B4: 10.8583	Sterimol/L: 17.8323

Surface and Volume Properties
Accessible surface: 685.77	Positive charged surface: 384.899	Negative charged surface: 300.87	Volume: 373
Hydrophobic surface: 474.556	Hydrophilic surface: 211.214

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.