MMsINC Database Search


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MMsINC code: MMs00453882

Type: Neutral
Formula: C₁₇H₁₆N₂O

SMILES:

O=C1N(c2c(cccc2)C(NCc2ccccc2)=C1)C

InChI:

InChI=1/C17H16N2O/c1-19-16-10-6-5-9-14(16)15(11-17(19)20)18-12-13-7-3-2-4-8-13/h2-11,18H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6589 kcal/mol

Physical Properties
Molecular Weight: 264.328 g/mol	logS: -3.70959	SlogP: 3.0601	Reactive groups: 0

Topological Properties
Globularity: 0.0567949	Sterimol/B1: 3.49685	Sterimol/B2: 3.61657	Sterimol/B3: 3.61904
Sterimol/B4: 6.92112	Sterimol/L: 14.9335

Surface and Volume Properties
Accessible surface: 500.967	Positive charged surface: 306.215	Negative charged surface: 194.752	Volume: 267.25
Hydrophobic surface: 447.256	Hydrophilic surface: 53.711

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.