MMsINC Database Search


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MMsINC code: MMs00140011

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

O(C)c1ccc(cc1)Cc1nc2c(n1C)cccc2

InChI:

InChI=1/C16H16N2O/c1-18-15-6-4-3-5-14(15)17-16(18)11-12-7-9-13(19-2)10-8-12/h3-10H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0813 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -3.38372	SlogP: 3.53187	Reactive groups: 0

Topological Properties
Globularity: 0.146616	Sterimol/B1: 2.1629	Sterimol/B2: 3.44541	Sterimol/B3: 4.52827
Sterimol/B4: 6.49656	Sterimol/L: 14.7327

Surface and Volume Properties
Accessible surface: 490.215	Positive charged surface: 334.431	Negative charged surface: 155.785	Volume: 258.625
Hydrophobic surface: 458.914	Hydrophilic surface: 31.301

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.