MMsINC Database Search


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MMsINC code: MMs03713032

Type: Neutral
Formula: C₁₅H₂₀N₂O₂

SMILES:

O(C)c1cc(ccc1)C(=O)N\N=C/1\CC(CCC\1)C

InChI:

InChI=1/C15H20N2O2/c1-11-5-3-7-13(9-11)16-17-15(18)12-6-4-8-14(10-12)19-2/h4,6,8,10-11H,3,5,7,9H2,1-2H3,(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)=80.7639 kcal/mol

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

Topological Properties
Globularity: 0.02614	Sterimol/B1: 2.02644	Sterimol/B2: 2.94351	Sterimol/B3: 3.30382
Sterimol/B4: 6.85426	Sterimol/L: 16.4869

Surface and Volume Properties
Accessible surface: 530.985	Positive charged surface: 362.811	Negative charged surface: 168.174	Volume: 265.625
Hydrophobic surface: 436.456	Hydrophilic surface: 94.529

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.