MMsINC Database Search


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MMsINC code: MMs02702097

Type: Neutral
Formula: C₁₄H₁₆N₂O

SMILES:

O=C(Nc1c2c(nccc2)ccc1)CC(C)C

InChI:

InChI=1/C14H16N2O/c1-10(2)9-14(17)16-13-7-3-6-12-11(13)5-4-8-15-12/h3-8,10H,9H2,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2934 kcal/mol

Physical Properties
Molecular Weight: 228.295 g/mol	logS: -3.41508	SlogP: 3.2194	Reactive groups: 0

Topological Properties
Globularity: 0.0507825	Sterimol/B1: 2.56326	Sterimol/B2: 3.90776	Sterimol/B3: 4.10936
Sterimol/B4: 5.69534	Sterimol/L: 14.6316

Surface and Volume Properties
Accessible surface: 460.269	Positive charged surface: 305.995	Negative charged surface: 149.354	Volume: 233.25
Hydrophobic surface: 372.845	Hydrophilic surface: 87.424

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.