MMsINC Database Search


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MMsINC code: MMs02129402

Type: Neutral
Formula: C₁₈H₁₆N₂O

SMILES:

O=C(Nc1cc2c(nc(cc2)C)cc1)Cc1ccccc1

InChI:

InChI=1/C18H16N2O/c1-13-7-8-15-12-16(9-10-17(15)19-13)20-18(21)11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.553 kcal/mol

Physical Properties
Molecular Weight: 276.339 g/mol	logS: -4.31827	SlogP: 3.72439	Reactive groups: 0

Topological Properties
Globularity: 0.0486775	Sterimol/B1: 3.16275	Sterimol/B2: 3.52737	Sterimol/B3: 3.96194
Sterimol/B4: 6.12162	Sterimol/L: 16.3151

Surface and Volume Properties
Accessible surface: 543.298	Positive charged surface: 325.591	Negative charged surface: 212.144	Volume: 277.75
Hydrophobic surface: 488.201	Hydrophilic surface: 55.097

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.