MMsINC Database Search


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MMsINC code: MMs02693146

Type: Neutral
Formula: C₁₅H₂₁NO

SMILES:

O=C(N1CCC(CC1)C)c1cc(cc(c1)C)C

InChI:

InChI=1/C15H21NO/c1-11-4-6-16(7-5-11)15(17)14-9-12(2)8-13(3)10-14/h8-11H,4-7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1205 kcal/mol

Physical Properties
Molecular Weight: 231.339 g/mol	logS: -3.64223	SlogP: 3.17554	Reactive groups: 0

Topological Properties
Globularity: 0.122594	Sterimol/B1: 1.98129	Sterimol/B2: 3.45401	Sterimol/B3: 3.8772
Sterimol/B4: 6.98593	Sterimol/L: 13.6137

Surface and Volume Properties
Accessible surface: 479.475	Positive charged surface: 334.65	Negative charged surface: 144.825	Volume: 249.75
Hydrophobic surface: 426.461	Hydrophilic surface: 53.014

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.