MMsINC Database Search


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MMsINC code: MMs00834534

Type: Neutral
Formula: C₁₄H₁₇NO

SMILES:

O=C(N1CCc2c1cccc2)C1CCCC1

InChI:

InChI=1/C14H17NO/c16-14(12-6-1-2-7-12)15-10-9-11-5-3-4-8-13(11)15/h3-5,8,12H,1-2,6-7,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2771 kcal/mol

Physical Properties
Molecular Weight: 215.296 g/mol	logS: -3.00415	SlogP: 2.76587	Reactive groups: 0

Topological Properties
Globularity: 0.0664469	Sterimol/B1: 3.1247	Sterimol/B2: 3.52782	Sterimol/B3: 3.69524
Sterimol/B4: 5.05328	Sterimol/L: 13.5518

Surface and Volume Properties
Accessible surface: 438.431	Positive charged surface: 304.92	Negative charged surface: 133.511	Volume: 222.875
Hydrophobic surface: 418.578	Hydrophilic surface: 19.853

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.