MMsINC Database Search


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MMsINC code: MMs00386930

Type: Neutral
Formula: C₁₉H₂₁N₃O

SMILES:

O1Cc2cc(C#N)c(nc2CC1(C)C)NCCc1ccccc1

InChI:

InChI=1/C19H21N3O/c1-19(2)11-17-16(13-23-19)10-15(12-20)18(22-17)21-9-8-14-6-4-3-5-7-14/h3-7,10H,8-9,11,13H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3682 kcal/mol

Physical Properties
Molecular Weight: 307.397 g/mol	logS: -3.52217	SlogP: 3.72552	Reactive groups: 0

Topological Properties
Globularity: 0.0665521	Sterimol/B1: 2.23982	Sterimol/B2: 3.05751	Sterimol/B3: 4.22333
Sterimol/B4: 9.93174	Sterimol/L: 15.3088

Surface and Volume Properties
Accessible surface: 590.509	Positive charged surface: 377.808	Negative charged surface: 212.701	Volume: 315.125
Hydrophobic surface: 436.306	Hydrophilic surface: 154.203

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.