MMsINC Database Search


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MMsINC code: MMs01688619

Type: Neutral
Formula: C₁₇H₁₉NO

SMILES:

O=C(N1CCCc2c1cccc2)C1C2CC(C1)C=C2

InChI:

InChI=1/C17H19NO/c19-17(15-11-12-7-8-14(15)10-12)18-9-3-5-13-4-1-2-6-16(13)18/h1-2,4,6-8,12,14-15H,3,5,9-11H2/t12-,14+,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5352 kcal/mol

Physical Properties
Molecular Weight: 253.345 g/mol	logS: -2.97	SlogP: 3.17797	Reactive groups: 0

Topological Properties
Globularity: 0.0902747	Sterimol/B1: 3.21121	Sterimol/B2: 3.24359	Sterimol/B3: 3.81723
Sterimol/B4: 6.82156	Sterimol/L: 13.2288

Surface and Volume Properties
Accessible surface: 467.86	Positive charged surface: 327.823	Negative charged surface: 140.038	Volume: 259.75
Hydrophobic surface: 427.631	Hydrophilic surface: 40.229

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.