MMsINC Database Search


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MMsINC code: MMs00846945

Type: Neutral
Formula: C₁₅H₁₆N₂O₂

SMILES:

OC(=O)c1cc(N)c(N(Cc2ccccc2)C)cc1

InChI:

InChI=1/C15H16N2O2/c1-17(10-11-5-3-2-4-6-11)14-8-7-12(15(18)19)9-13(14)16/h2-9H,10,16H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.922 kcal/mol

Physical Properties
Molecular Weight: 256.305 g/mol	logS: -2.77047	SlogP: 2.8698	Reactive groups: 0

Topological Properties
Globularity: 0.0655824	Sterimol/B1: 2.38406	Sterimol/B2: 2.69906	Sterimol/B3: 4.64733
Sterimol/B4: 5.39012	Sterimol/L: 15.9212

Surface and Volume Properties
Accessible surface: 482.087	Positive charged surface: 310.662	Negative charged surface: 171.425	Volume: 251.75
Hydrophobic surface: 332.401	Hydrophilic surface: 149.686

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00846946
CHEMDIV-ZINC00258230