MMsINC Database Search


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MMsINC code: MMs00108380

Type: Neutral
Formula: C₁₅H₂₁NO₂

SMILES:

O(C)c1cc(ccc1)C(=O)N1CC(CC(C1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0633 kcal/mol

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

Topological Properties
Globularity: 0.11209	Sterimol/B1: 2.29049	Sterimol/B2: 3.33014	Sterimol/B3: 4.72109
Sterimol/B4: 5.97973	Sterimol/L: 13.1876

Surface and Volume Properties
Accessible surface: 482.918	Positive charged surface: 349.858	Negative charged surface: 133.059	Volume: 259.375
Hydrophobic surface: 405.204	Hydrophilic surface: 77.714

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.