MMsINC Database Search


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MMsINC code: MMs00630130

Type: Neutral
Formula: C₂₀H₁₉N₃O₃

SMILES:

O(CC)c1ccc(N2C(=O)C(NC2=O)Cc2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C20H19N3O3/c1-2-26-15-9-7-14(8-10-15)23-19(24)18(22-20(23)25)11-13-12-21-17-6-4-3-5-16(13)17/h3-10,12,18,21H,2,11H2,1H3,(H,22,25)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3265 kcal/mol

Physical Properties
Molecular Weight: 349.39 g/mol	logS: -4.35521	SlogP: 3.23407	Reactive groups: 0

Topological Properties
Globularity: 0.0160133	Sterimol/B1: 2.73574	Sterimol/B2: 3.08623	Sterimol/B3: 4.3214
Sterimol/B4: 5.28388	Sterimol/L: 19.4225

Surface and Volume Properties
Accessible surface: 604.664	Positive charged surface: 360.96	Negative charged surface: 239.336	Volume: 327.875
Hydrophobic surface: 446.341	Hydrophilic surface: 158.323

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.