MMsINC Database Search


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MMsINC code: MMs03612519

Type: Neutral
Formula: C₁₅H₁₆N₂O

SMILES:

O=C(NNc1ccc(cc1)C)c1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3815 kcal/mol

Physical Properties
Molecular Weight: 240.306 g/mol	logS: -4	SlogP: 3.06034	Reactive groups: 0

Topological Properties
Globularity: 0.00635585	Sterimol/B1: 2.45647	Sterimol/B2: 2.52146	Sterimol/B3: 4.05059
Sterimol/B4: 4.96521	Sterimol/L: 15.7995

Surface and Volume Properties
Accessible surface: 486.044	Positive charged surface: 275.466	Negative charged surface: 210.578	Volume: 247
Hydrophobic surface: 434.965	Hydrophilic surface: 51.079

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.