MMsINC Database Search


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MMsINC code: MMs00787722

Type: Neutral
Formula: C₂₁H₁₇N₃O₃

SMILES:

O=C\1N(C)C(=O)NC(=O)/C/1=C\c1c2c(n(c1)Cc1ccccc1)cccc2

InChI:

InChI=1/C21H17N3O3/c1-23-20(26)17(19(25)22-21(23)27)11-15-13-24(12-14-7-3-2-4-8-14)18-10-6-5-9-16(15)18/h2-11,13H,12H2,1H3,(H,22,25,27)/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2911 kcal/mol

Physical Properties
Molecular Weight: 359.385 g/mol	logS: -4.65692	SlogP: 3.0476	Reactive groups: 0

Topological Properties
Globularity: 0.142355	Sterimol/B1: 2.20713	Sterimol/B2: 3.79408	Sterimol/B3: 6.68422
Sterimol/B4: 8.17338	Sterimol/L: 15.6639

Surface and Volume Properties
Accessible surface: 599.178	Positive charged surface: 354.918	Negative charged surface: 238.942	Volume: 334
Hydrophobic surface: 450.872	Hydrophilic surface: 148.306

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.