MMsINC Database Search


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MMsINC code: MMs00816579

Type: Neutral
Formula: C₁₅H₂₀N₂O₂

SMILES:

O(C)c1ccc(cc1)C(=O)N\N=C/1\CC(CCC\1)C

InChI:

InChI=1/C15H20N2O2/c1-11-4-3-5-13(10-11)16-17-15(18)12-6-8-14(19-2)9-7-12/h6-9,11H,3-5,10H2,1-2H3,(H,17,18)/b16-13-/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8792 kcal/mol

Physical Properties
Molecular Weight: 260.337 g/mol	logS: -3.46609	SlogP: 2.9911	Reactive groups: 0

Topological Properties
Globularity: 0.0280792	Sterimol/B1: 1.97681	Sterimol/B2: 2.93199	Sterimol/B3: 3.28114
Sterimol/B4: 7.56603	Sterimol/L: 15.8137

Surface and Volume Properties
Accessible surface: 530.213	Positive charged surface: 360.043	Negative charged surface: 170.17	Volume: 266.5
Hydrophobic surface: 435.07	Hydrophilic surface: 95.143

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.