MMsINC Database Search


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MMsINC code: MMs00628464

Type: Neutral
Formula: C₁₅H₂₁NO

SMILES:

O=C(N1CCCc2c1cccc2)C(CC)CC

InChI:

InChI=1/C15H21NO/c1-3-12(4-2)15(17)16-11-7-9-13-8-5-6-10-14(13)16/h5-6,8,10,12H,3-4,7,9,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6552 kcal/mol

Physical Properties
Molecular Weight: 231.339 g/mol	logS: -3.30796	SlogP: 3.40197	Reactive groups: 0

Topological Properties
Globularity: 0.120691	Sterimol/B1: 2.27716	Sterimol/B2: 4.54257	Sterimol/B3: 5.28422
Sterimol/B4: 5.38241	Sterimol/L: 13.3372

Surface and Volume Properties
Accessible surface: 451.244	Positive charged surface: 307.889	Negative charged surface: 143.355	Volume: 248.875
Hydrophobic surface: 396.695	Hydrophilic surface: 54.549

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.