MMsINC Database Search


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MMsINC code: MMs00832715

Type: Neutral
Formula: C₁₇H₁₇NO

SMILES:

O=C(N1CCc2c(C1)cccc2)Cc1ccccc1

InChI:

InChI=1/C17H17NO/c19-17(12-14-6-2-1-3-7-14)18-11-10-15-8-4-5-9-16(15)13-18/h1-9H,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.453 kcal/mol

Physical Properties
Molecular Weight: 251.329 g/mol	logS: -3.43826	SlogP: 3.08034	Reactive groups: 0

Topological Properties
Globularity: 0.0999318	Sterimol/B1: 3.50967	Sterimol/B2: 4.06451	Sterimol/B3: 4.28916
Sterimol/B4: 4.29663	Sterimol/L: 15.6586

Surface and Volume Properties
Accessible surface: 496.496	Positive charged surface: 308.694	Negative charged surface: 187.802	Volume: 259.75
Hydrophobic surface: 468.501	Hydrophilic surface: 27.995

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.