MMsINC Database Search


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MMsINC code: MMs00083759

Type: Neutral
Formula: C₁₅H₂₀N₂O₂

SMILES:

O(C)c1cc(ccc1)C(O)c1n(C)c(nc1)CCC

InChI:

InChI=1/C15H20N2O2/c1-4-6-14-16-10-13(17(14)2)15(18)11-7-5-8-12(9-11)19-3/h5,7-10,15,18H,4,6H2,1-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2277 kcal/mol

Physical Properties
Molecular Weight: 260.337 g/mol	logS: -2.33461	SlogP: 2.91757	Reactive groups: 0

Topological Properties
Globularity: 0.0818982	Sterimol/B1: 3.01806	Sterimol/B2: 3.70161	Sterimol/B3: 4.15236
Sterimol/B4: 5.77588	Sterimol/L: 15.7413

Surface and Volume Properties
Accessible surface: 504.722	Positive charged surface: 372.743	Negative charged surface: 131.979	Volume: 268.375
Hydrophobic surface: 413.016	Hydrophilic surface: 91.706

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.