MMsINC Database Search


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MMsINC code: MMs03068620

Type: Neutral
Formula: C₁₅H₂₁NO₂

SMILES:

OC(=O)C1N(CCC1)Cc1ccc(cc1)C(C)C

InChI:

InChI=1/C15H21NO2/c1-11(2)13-7-5-12(6-8-13)10-16-9-3-4-14(16)15(17)18/h5-8,11,14H,3-4,9-10H2,1-2H3,(H,17,18)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.93 kcal/mol

Physical Properties
Molecular Weight: 247.338 g/mol	logS: -3.30891	SlogP: 3.1254	Reactive groups: 0

Topological Properties
Globularity: 0.0851156	Sterimol/B1: 2.90276	Sterimol/B2: 3.82316	Sterimol/B3: 4.19165
Sterimol/B4: 4.75427	Sterimol/L: 14.4993

Surface and Volume Properties
Accessible surface: 495.97	Positive charged surface: 346.37	Negative charged surface: 149.6	Volume: 259.25
Hydrophobic surface: 365.528	Hydrophilic surface: 130.442

Pharmacophoric Properties
Hydrogen bond donors: 2	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.