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MMsINC code: MMs01641711

Type: Tautomer
Formula: C₁₉H₁₉N₃O₃

SMILES:

O(C(=O)c1cc2c3CCCCc3[nH]c2cc1)CC(=O)C(C(=N)C)C#N

InChI:

InChI=1/C19H19N3O3/c1-11(21)15(9-20)18(23)10-25-19(24)12-6-7-17-14(8-12)13-4-2-3-5-16(13)22-17/h6-8,15,21-22H,2-5,10H2,1H3/b21-11-/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8629 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -4.14999	SlogP: 2.95199	Reactive groups: 1

Topological Properties
Globularity: 0.0326231	Sterimol/B1: 2.23572	Sterimol/B2: 3.7393	Sterimol/B3: 4.76127
Sterimol/B4: 6.09286	Sterimol/L: 19.1698

Surface and Volume Properties
Accessible surface: 609.407	Positive charged surface: 377.727	Negative charged surface: 225.815	Volume: 323
Hydrophobic surface: 411.154	Hydrophilic surface: 198.253

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs01641710
ENAMINE-ZINC05827637