MMsINC Database Search


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MMsINC code: MMs00535213

Type: Neutral
Formula: C₁₄H₁₉NO

SMILES:

O=C(N1CCCc2c1cccc2)C(C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.285 kcal/mol

Physical Properties
Molecular Weight: 217.312 g/mol	logS: -2.47929	SlogP: 3.01187	Reactive groups: 0

Topological Properties
Globularity: 0.108123	Sterimol/B1: 3.30218	Sterimol/B2: 3.44167	Sterimol/B3: 3.71976
Sterimol/B4: 6.35588	Sterimol/L: 12.3254

Surface and Volume Properties
Accessible surface: 426.387	Positive charged surface: 280.439	Negative charged surface: 145.949	Volume: 227.5
Hydrophobic surface: 362.02	Hydrophilic surface: 64.367

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.