MMsINC Database Search


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MMsINC code: MMs01531269

Type: Neutral
Formula: C₁₇H₂₀N₂O₂

SMILES:

Oc1ccccc1C(=O)N\N=C\C=1C2CC(CC=1)C2(C)C

InChI:

InChI=1/C17H20N2O2/c1-17(2)12-8-7-11(14(17)9-12)10-18-19-16(21)13-5-3-4-6-15(13)20/h3-7,10,12,14,20H,8-9H2,1-2H3,(H,19,21)/b18-10+/t12-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.415 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -4.6239	SlogP: 3.1002	Reactive groups: 0

Topological Properties
Globularity: 0.0481676	Sterimol/B1: 2.9032	Sterimol/B2: 3.3197	Sterimol/B3: 4.58518
Sterimol/B4: 5.51771	Sterimol/L: 17.0251

Surface and Volume Properties
Accessible surface: 547.505	Positive charged surface: 299.85	Negative charged surface: 172.125	Volume: 285.625
Hydrophobic surface: 392.706	Hydrophilic surface: 154.799

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.