MMsINC Database Search


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MMsINC code: MMs01141914

Type: Neutral
Formula: C₁₅H₂₂N₂O₂

SMILES:

o1c2cc(n(c2cc1)CCCC)C(=O)NCC(C)C

InChI:

InChI=1/C15H22N2O2/c1-4-5-7-17-12-6-8-19-14(12)9-13(17)15(18)16-10-11(2)3/h6,8-9,11H,4-5,7,10H2,1-3H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.8538 kcal/mol

Physical Properties
Molecular Weight: 262.353 g/mol	logS: -3.21024	SlogP: 3.6866	Reactive groups: 0

Topological Properties
Globularity: 0.0611933	Sterimol/B1: 2.40033	Sterimol/B2: 2.4748	Sterimol/B3: 4.05487
Sterimol/B4: 9.48006	Sterimol/L: 14.1596

Surface and Volume Properties
Accessible surface: 531.717	Positive charged surface: 355.183	Negative charged surface: 176.534	Volume: 276.625
Hydrophobic surface: 422.191	Hydrophilic surface: 109.526

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.