MMsINC Database Search


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MMsINC code: MMs02620347

Type: Neutral
Formula: C₁₈H₁₆N₂O

SMILES:

O=C(C)C1c2c(NC1c1c3c([nH]c1)cccc3)cccc2

InChI:

InChI=1/C18H16N2O/c1-11(21)17-13-7-3-5-9-16(13)20-18(17)14-10-19-15-8-4-2-6-12(14)15/h2-10,17-20H,1H3/t17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1608 kcal/mol

Physical Properties
Molecular Weight: 276.339 g/mol	logS: -3.63628	SlogP: 4.1028	Reactive groups: 0

Topological Properties
Globularity: 0.0876516	Sterimol/B1: 2.38581	Sterimol/B2: 2.79173	Sterimol/B3: 3.83867
Sterimol/B4: 7.79997	Sterimol/L: 14.5926

Surface and Volume Properties
Accessible surface: 501.355	Positive charged surface: 276.862	Negative charged surface: 220.395	Volume: 276.125
Hydrophobic surface: 405.846	Hydrophilic surface: 95.509

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.