MMsINC Database Search


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MMsINC code: MMs02070006

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

Oc1cc(ccc1)C1=NN(C(=O)C)C(C1)c1ccccc1

InChI:

InChI=1/C17H16N2O2/c1-12(20)19-17(13-6-3-2-4-7-13)11-16(18-19)14-8-5-9-15(21)10-14/h2-10,17,21H,11H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7489 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -3.40713	SlogP: 3.1853	Reactive groups: 0

Topological Properties
Globularity: 0.121463	Sterimol/B1: 2.09607	Sterimol/B2: 3.4886	Sterimol/B3: 4.67647
Sterimol/B4: 8.23279	Sterimol/L: 14.3685

Surface and Volume Properties
Accessible surface: 525.92	Positive charged surface: 312.536	Negative charged surface: 213.384	Volume: 273.875
Hydrophobic surface: 432.573	Hydrophilic surface: 93.347

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.