MMsINC Database Search


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MMsINC code: MMs02627037

Type: Neutral
Formula: C₁₅H₁₇NO

SMILES:

O=C(N1CCc2c1cccc2)C1CC12CCC2

InChI:

InChI=1/C15H17NO/c17-14(12-10-15(12)7-3-8-15)16-9-6-11-4-1-2-5-13(11)16/h1-2,4-5,12H,3,6-10H2/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3915 kcal/mol

Physical Properties
Molecular Weight: 227.307 g/mol	logS: -3.41733	SlogP: 2.76587	Reactive groups: 0

Topological Properties
Globularity: 0.0697345	Sterimol/B1: 3.34115	Sterimol/B2: 3.37481	Sterimol/B3: 3.89506
Sterimol/B4: 5.42822	Sterimol/L: 13.6802

Surface and Volume Properties
Accessible surface: 458.976	Positive charged surface: 231.815	Negative charged surface: 107.629	Volume: 238
Hydrophobic surface: 430.755	Hydrophilic surface: 28.221

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

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.