MMsINC Database Search


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MMsINC code: MMs02671994

Type: Neutral
Formula: C₁₅H₁₉NO

SMILES:

O=C(N1C2CCCCC2(c2c1cccc2)C)C

InChI:

InChI=1/C15H19NO/c1-11(17)16-13-8-4-3-7-12(13)15(2)10-6-5-9-14(15)16/h3-4,7-8,14H,5-6,9-10H2,1-2H3/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.417 kcal/mol

Physical Properties
Molecular Weight: 229.323 g/mol	logS: -3.01791	SlogP: 3.2534	Reactive groups: 0

Topological Properties
Globularity: 0.145917	Sterimol/B1: 2.41414	Sterimol/B2: 3.37721	Sterimol/B3: 3.51209
Sterimol/B4: 7.71303	Sterimol/L: 11.4252

Surface and Volume Properties
Accessible surface: 429.288	Positive charged surface: 280.556	Negative charged surface: 148.732	Volume: 237.5
Hydrophobic surface: 381.633	Hydrophilic surface: 47.655

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