MMsINC Database Search


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MMsINC code: MMs02746939

Type: Neutral
Formula: C₁₇H₁₆N₂O

SMILES:

O=C1N(C(=Nc2c1cccc2)C)c1cc(cc(c1)C)C

InChI:

InChI=1/C17H16N2O/c1-11-8-12(2)10-14(9-11)19-13(3)18-16-7-5-4-6-15(16)17(19)20/h4-10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7053 kcal/mol

Physical Properties
Molecular Weight: 264.328 g/mol	logS: -4.86452	SlogP: 4.01374	Reactive groups: 0

Topological Properties
Globularity: 0.169677	Sterimol/B1: 2.30862	Sterimol/B2: 4.21852	Sterimol/B3: 4.89782
Sterimol/B4: 7.26309	Sterimol/L: 14.2241

Surface and Volume Properties
Accessible surface: 508.449	Positive charged surface: 305.254	Negative charged surface: 203.194	Volume: 269.75
Hydrophobic surface: 462.345	Hydrophilic surface: 46.104

Pharmacophoric Properties
Hydrogen bond donors: 0	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.