MMsINC Database Search


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MMsINC code: MMs02213968

Type: Neutral
Formula: C₁₅H₁₆N₂O

SMILES:

O\N=C(/c1ccc(N(C)C)cc1)\c1ccccc1

InChI:

InChI=1/C15H16N2O/c1-17(2)14-10-8-13(9-11-14)15(16-18)12-6-4-3-5-7-12/h3-11,18H,1-2H3/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.922 kcal/mol

Physical Properties
Molecular Weight: 240.306 g/mol	logS: -3.20032	SlogP: 2.9792	Reactive groups: 0

Topological Properties
Globularity: 0.0375744	Sterimol/B1: 2.78551	Sterimol/B2: 3.22609	Sterimol/B3: 4.51951
Sterimol/B4: 4.87811	Sterimol/L: 14.4997

Surface and Volume Properties
Accessible surface: 479.578	Positive charged surface: 327.468	Negative charged surface: 152.11	Volume: 247.125
Hydrophobic surface: 412.778	Hydrophilic surface: 66.8

Pharmacophoric Properties
Hydrogen bond donors: 1	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.