MMsINC Database Search


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MMsINC code: MMs02997480

Type: Neutral
Formula: C₁₅H₁₆N₂O

SMILES:

O=C(NNc1cc(ccc1)C)Cc1ccccc1

InChI:

InChI=1/C15H16N2O/c1-12-6-5-9-14(10-12)16-17-15(18)11-13-7-3-2-4-8-13/h2-10,16H,11H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8866 kcal/mol

Physical Properties
Molecular Weight: 240.306 g/mol	logS: -3.58755	SlogP: 2.68079	Reactive groups: 0

Topological Properties
Globularity: 0.0431735	Sterimol/B1: 2.38702	Sterimol/B2: 3.61705	Sterimol/B3: 3.61888
Sterimol/B4: 5.84111	Sterimol/L: 16.7775

Surface and Volume Properties
Accessible surface: 502.809	Positive charged surface: 293.31	Negative charged surface: 209.499	Volume: 249.25
Hydrophobic surface: 444.974	Hydrophilic surface: 57.835

Pharmacophoric Properties
Hydrogen bond donors: 2	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.