MMsINC Database Search


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MMsINC code: MMs02587408

Type: Neutral
Formula: C₂₂H₂₁N₃O₄

SMILES:

O=C1N(Cc2ccccc2)C(=O)CC1NC1CC(=O)N(Cc2ccccc2)C1=O

InChI:

InChI=1/C22H21N3O4/c26-19-11-17(21(28)24(19)13-15-7-3-1-4-8-15)23-18-12-20(27)25(22(18)29)14-16-9-5-2-6-10-16/h1-10,17-18,23H,11-14H2/t17-,18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7222 kcal/mol

Physical Properties
Molecular Weight: 391.427 g/mol	logS: -3.86258	SlogP: 1.7642	Reactive groups: 0

Topological Properties
Globularity: 0.0719635	Sterimol/B1: 2.42271	Sterimol/B2: 3.78695	Sterimol/B3: 4.21338
Sterimol/B4: 6.57121	Sterimol/L: 18.6455

Surface and Volume Properties
Accessible surface: 654.683	Positive charged surface: 381.11	Negative charged surface: 273.573	Volume: 366.875
Hydrophobic surface: 502.514	Hydrophilic surface: 152.169

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.