MMsINC Database Search


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MMsINC code: MMs00774649

Type: Neutral
Formula: C₂₀H₁₇N₃O₂

SMILES:

O=C\1N(NC(=O)/C/1=C\c1c2c([nH]c1)cccc2)c1ccc(cc1)CC

InChI:

InChI=1/C20H17N3O2/c1-2-13-7-9-15(10-8-13)23-20(25)17(19(24)22-23)11-14-12-21-18-6-4-3-5-16(14)18/h3-12,21H,2H2,1H3,(H,22,24)/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7804 kcal/mol

Physical Properties
Molecular Weight: 331.375 g/mol	logS: -5.47666	SlogP: 3.19167	Reactive groups: 0

Topological Properties
Globularity: 0.0316738	Sterimol/B1: 2.85084	Sterimol/B2: 3.11182	Sterimol/B3: 3.72389
Sterimol/B4: 7.55685	Sterimol/L: 17.9555

Surface and Volume Properties
Accessible surface: 578.579	Positive charged surface: 328.756	Negative charged surface: 245.243	Volume: 316.25
Hydrophobic surface: 426.948	Hydrophilic surface: 151.631

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.