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MMsINC code: MMs00831000

Type: Neutral
Formula: C₁₇H₂₁N₃O₃

SMILES:

O(C)c1cc2c([nH]cc2CCN/C(/O)=C/2\CCCNC\2=O)cc1

InChI:

InChI=1/C17H21N3O3/c1-23-12-4-5-15-14(9-12)11(10-20-15)6-8-19-17(22)13-3-2-7-18-16(13)21/h4-5,9-10,19-20,22H,2-3,6-8H2,1H3,(H,18,21)/b17-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1622 kcal/mol

Physical Properties
Molecular Weight: 315.373 g/mol	logS: -2.17768	SlogP: 1.98817	Reactive groups: 0

Topological Properties
Globularity: 0.0514691	Sterimol/B1: 2.53881	Sterimol/B2: 3.12959	Sterimol/B3: 4.18899
Sterimol/B4: 8.37578	Sterimol/L: 16.8908

Surface and Volume Properties
Accessible surface: 577.332	Positive charged surface: 428.182	Negative charged surface: 144.227	Volume: 302.375
Hydrophobic surface: 419.239	Hydrophilic surface: 158.093

Pharmacophoric Properties
Hydrogen bond donors: 4	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

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CHEMDIV-ZINC00077320