MMsINC Database Search


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MMsINC code: MMs00184127

Type: Neutral
Formula: C₂₂H₂₁N₃O₄

SMILES:

O=C1N(CCC(=O)N2CCN(CC2)C(=O)c2ccccc2)C(=O)c2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7839 kcal/mol

Physical Properties
Molecular Weight: 391.427 g/mol	logS: -3.86655	SlogP: 1.6573	Reactive groups: 0

Topological Properties
Globularity: 0.0627797	Sterimol/B1: 2.52443	Sterimol/B2: 3.66422	Sterimol/B3: 4.28911
Sterimol/B4: 8.7709	Sterimol/L: 17.7211

Surface and Volume Properties
Accessible surface: 657.612	Positive charged surface: 401.575	Negative charged surface: 256.037	Volume: 363.875
Hydrophobic surface: 515.444	Hydrophilic surface: 142.168

Pharmacophoric Properties
Hydrogen bond donors: 0	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.