MMsINC Database Search


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MMsINC code: MMs00071676

Type: Neutral
Formula: C₁₅H₁₉NO

SMILES:

O=C(N1CCc2c1cccc2)C1CCCCC1

InChI:

InChI=1/C15H19NO/c17-15(13-7-2-1-3-8-13)16-11-10-12-6-4-5-9-14(12)16/h4-6,9,13H,1-3,7-8,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5232 kcal/mol

Physical Properties
Molecular Weight: 229.323 g/mol	logS: -3.51937	SlogP: 3.15597	Reactive groups: 0

Topological Properties
Globularity: 0.0739296	Sterimol/B1: 3.18042	Sterimol/B2: 3.41282	Sterimol/B3: 3.53374
Sterimol/B4: 4.97226	Sterimol/L: 14.4518

Surface and Volume Properties
Accessible surface: 453.874	Positive charged surface: 320.638	Negative charged surface: 133.236	Volume: 238.5
Hydrophobic surface: 434.178	Hydrophilic surface: 19.696

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.