MMsINC Database Search


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MMsINC code: MMs02922097

Type: Neutral
Formula: C₁₆H₂₅NO₂

SMILES:

O(C)c1cc(ccc1)C(=O)N(C(CC)C)C(CC)C

InChI:

InChI=1/C16H25NO2/c1-6-12(3)17(13(4)7-2)16(18)14-9-8-10-15(11-14)19-5/h8-13H,6-7H2,1-5H3/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=279.614 kcal/mol

Physical Properties
Molecular Weight: 263.381 g/mol	logS: -3.18778	SlogP: 3.7344	Reactive groups: 0

Topological Properties
Globularity: 0.194578	Sterimol/B1: 2.20766	Sterimol/B2: 2.65504	Sterimol/B3: 5.3019
Sterimol/B4: 6.50587	Sterimol/L: 14.1122

Surface and Volume Properties
Accessible surface: 490.36	Positive charged surface: 343.028	Negative charged surface: 147.332	Volume: 279.625
Hydrophobic surface: 390.079	Hydrophilic surface: 100.281

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.