MMsINC Database Search


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MMsINC code: MMs00070068

Type: Neutral
Formula: C₁₅H₂₁NO₂

SMILES:

O(C)c1ccc(cc1)C(=O)N1CC(CC(C1)C)C

InChI:

InChI=1/C15H21NO2/c1-11-8-12(2)10-16(9-11)15(17)13-4-6-14(18-3)7-5-13/h4-7,11-12H,8-10H2,1-3H3/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4104 kcal/mol

Physical Properties
Molecular Weight: 247.338 g/mol	logS: -2.63309	SlogP: 2.8133	Reactive groups: 0

Topological Properties
Globularity: 0.103199	Sterimol/B1: 2.19816	Sterimol/B2: 3.33626	Sterimol/B3: 4.80121
Sterimol/B4: 5.97046	Sterimol/L: 14.1077

Surface and Volume Properties
Accessible surface: 481.693	Positive charged surface: 349.417	Negative charged surface: 132.277	Volume: 258.25
Hydrophobic surface: 403.874	Hydrophilic surface: 77.819

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.