MMsINC Database Search


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MMsINC code: MMs02658318

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

OC(Cc1cccnc1)c1n(c2c(c1)cccc2)C

InChI:

InChI=1/C16H16N2O/c1-18-14-7-3-2-6-13(14)10-15(18)16(19)9-12-5-4-8-17-11-12/h2-8,10-11,16,19H,9H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2379 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -2.06396	SlogP: 3.30407	Reactive groups: 0

Topological Properties
Globularity: 0.0295881	Sterimol/B1: 2.1369	Sterimol/B2: 2.83619	Sterimol/B3: 3.23685
Sterimol/B4: 6.34806	Sterimol/L: 15.8614

Surface and Volume Properties
Accessible surface: 478.286	Positive charged surface: 306.047	Negative charged surface: 167.066	Volume: 259
Hydrophobic surface: 426.615	Hydrophilic surface: 51.671

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.