MMsINC Database Search


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MMsINC code: MMs02419448

Type: Neutral
Formula: C₁₅H₁₆N₂O

SMILES:

O=C(N1c2c(C=CC1C#N)cccc2)CC(C)C

InChI:

InChI=1/C15H16N2O/c1-11(2)9-15(18)17-13(10-16)8-7-12-5-3-4-6-14(12)17/h3-8,11,13H,9H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.891 kcal/mol

Physical Properties
Molecular Weight: 240.306 g/mol	logS: -3.72614	SlogP: 2.98468	Reactive groups: 0

Topological Properties
Globularity: 0.0685938	Sterimol/B1: 2.81966	Sterimol/B2: 3.80386	Sterimol/B3: 4.72515
Sterimol/B4: 4.9993	Sterimol/L: 13.4465

Surface and Volume Properties
Accessible surface: 454.89	Positive charged surface: 279.632	Negative charged surface: 175.258	Volume: 243.25
Hydrophobic surface: 342.947	Hydrophilic surface: 111.943

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.