MMsINC Database Search


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MMsINC code: MMs02685971

Type: Neutral
Formula: C₁₄H₁₉NO

SMILES:

O=C(N1CCc2c1cccc2)C(CCC)C

InChI:

InChI=1/C14H19NO/c1-3-6-11(2)14(16)15-10-9-12-7-4-5-8-13(12)15/h4-5,7-8,11H,3,6,9-10H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5392 kcal/mol

Physical Properties
Molecular Weight: 217.312 g/mol	logS: -3.10619	SlogP: 3.01187	Reactive groups: 0

Topological Properties
Globularity: 0.0683838	Sterimol/B1: 2.46878	Sterimol/B2: 3.79634	Sterimol/B3: 4.46234
Sterimol/B4: 4.8936	Sterimol/L: 14.9448

Surface and Volume Properties
Accessible surface: 460.729	Positive charged surface: 310.892	Negative charged surface: 149.837	Volume: 234.375
Hydrophobic surface: 399.376	Hydrophilic surface: 61.353

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.