MMsINC Database Search


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MMsINC code: MMs03320760

Type: Neutral
Formula: C₁₆H₁₅NO

SMILES:

O=C(N1CCc2c(C1)cccc2)c1ccccc1

InChI:

InChI=1/C16H15NO/c18-16(14-7-2-1-3-8-14)17-11-10-13-6-4-5-9-15(13)12-17/h1-9H,10-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3634 kcal/mol

Physical Properties
Molecular Weight: 237.302 g/mol	logS: -3.37679	SlogP: 3.15147	Reactive groups: 0

Topological Properties
Globularity: 0.124651	Sterimol/B1: 3.2677	Sterimol/B2: 3.76943	Sterimol/B3: 3.89389
Sterimol/B4: 5.82676	Sterimol/L: 13.0021

Surface and Volume Properties
Accessible surface: 464.571	Positive charged surface: 271.592	Negative charged surface: 192.98	Volume: 243.625
Hydrophobic surface: 430.364	Hydrophilic surface: 34.207

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.