MMsINC Database Search


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MMsINC code: MMs02667775

Type: Neutral
Formula: C₁₈H₁₆N₂O

SMILES:

O=C(NC(C)c1ccccc1)c1nc2c(cc1)cccc2

InChI:

InChI=1/C18H16N2O/c1-13(14-7-3-2-4-8-14)19-18(21)17-12-11-15-9-5-6-10-16(15)20-17/h2-13H,1H3,(H,19,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8695 kcal/mol

Physical Properties
Molecular Weight: 276.339 g/mol	logS: -4.36758	SlogP: 3.8213	Reactive groups: 0

Topological Properties
Globularity: 0.0495642	Sterimol/B1: 2.24331	Sterimol/B2: 2.82714	Sterimol/B3: 4.79697
Sterimol/B4: 6.64509	Sterimol/L: 15.6676

Surface and Volume Properties
Accessible surface: 531.746	Positive charged surface: 293.135	Negative charged surface: 233.754	Volume: 279.875
Hydrophobic surface: 456.822	Hydrophilic surface: 74.924

Pharmacophoric Properties
Hydrogen bond donors: 1	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.