MMsINC Database Search


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MMsINC code: MMs00350421

Type: Neutral
Formula: C₂₀H₁₉N₃O₂

SMILES:

O(C(C)C)c1c(cccc1OC)\C=C(\C#N)/c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H19N3O2/c1-13(2)25-19-14(7-6-10-18(19)24-3)11-15(12-21)20-22-16-8-4-5-9-17(16)23-20/h4-11,13H,1-3H3,(H,22,23)/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.845 kcal/mol

Physical Properties
Molecular Weight: 333.391 g/mol	logS: -5.02582	SlogP: 4.42288	Reactive groups: 0

Topological Properties
Globularity: 0.185233	Sterimol/B1: 2.53215	Sterimol/B2: 5.52482	Sterimol/B3: 5.86086
Sterimol/B4: 6.17257	Sterimol/L: 13.808

Surface and Volume Properties
Accessible surface: 568.15	Positive charged surface: 365.161	Negative charged surface: 202.989	Volume: 328.75
Hydrophobic surface: 429.74	Hydrophilic surface: 138.41

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.