MMsINC Database Search


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MMsINC code: MMs00078773

Type: Neutral
Formula: C₁₅H₂₁NO₂

SMILES:

O(CC)c1ccc(cc1)C(=O)N1CCC(CC1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.012 kcal/mol

Physical Properties
Molecular Weight: 247.338 g/mol	logS: -3.07198	SlogP: 2.9574	Reactive groups: 0

Topological Properties
Globularity: 0.0682025	Sterimol/B1: 3.15307	Sterimol/B2: 3.17586	Sterimol/B3: 3.99268
Sterimol/B4: 5.49824	Sterimol/L: 16.3357

Surface and Volume Properties
Accessible surface: 503.818	Positive charged surface: 361.092	Negative charged surface: 142.726	Volume: 259.375
Hydrophobic surface: 420.409	Hydrophilic surface: 83.409

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.