MMsINC Database Search


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MMsINC code: MMs03274637

Type: Neutral
Formula: C₁₅H₂₀N₂O₂

SMILES:

Oc1ccccc1C(=O)NN=C1CCC(CC1)CC

InChI:

InChI=1/C15H20N2O2/c1-2-11-7-9-12(10-8-11)16-17-15(19)13-5-3-4-6-14(13)18/h3-6,11,18H,2,7-10H2,1H3,(H,17,19)/b16-12-/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5178 kcal/mol

Physical Properties
Molecular Weight: 260.337 g/mol	logS: -3.56898	SlogP: 3.0782	Reactive groups: 0

Topological Properties
Globularity: 0.0344258	Sterimol/B1: 2.73608	Sterimol/B2: 2.96281	Sterimol/B3: 3.52442
Sterimol/B4: 6.31092	Sterimol/L: 16.0095

Surface and Volume Properties
Accessible surface: 515.437	Positive charged surface: 338.043	Negative charged surface: 177.394	Volume: 263.375
Hydrophobic surface: 391.6	Hydrophilic surface: 123.837

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.