MMsINC Database Search


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MMsINC code: MMs01847016

Type: Neutral
Formula: C₂₂H₁₇N₃O₄

SMILES:

o1cccc1C(=O)N(NC(=O)C(=O)n1c2c(cccc2)cc1)c1ccc(cc1)C

InChI:

InChI=1/C22H17N3O4/c1-15-8-10-17(11-9-15)25(21(27)19-7-4-14-29-19)23-20(26)22(28)24-13-12-16-5-2-3-6-18(16)24/h2-14H,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.547 kcal/mol

Physical Properties
Molecular Weight: 387.395 g/mol	logS: -6.12442	SlogP: 3.56112	Reactive groups: 0

Topological Properties
Globularity: 0.0982458	Sterimol/B1: 2.41464	Sterimol/B2: 4.05943	Sterimol/B3: 4.32673
Sterimol/B4: 9.88547	Sterimol/L: 17.7911

Surface and Volume Properties
Accessible surface: 640.255	Positive charged surface: 327.94	Negative charged surface: 307.075	Volume: 358.625
Hydrophobic surface: 546.797	Hydrophilic surface: 93.458

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.