MMsINC Database Search


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MMsINC code: MMs03242175

Type: Neutral
Formula: C₁₄H₁₉NO

SMILES:

OC1(CCCCC1)C1Nc2c(C1)cccc2

InChI:

InChI=1/C14H19NO/c16-14(8-4-1-5-9-14)13-10-11-6-2-3-7-12(11)15-13/h2-3,6-7,13,15-16H,1,4-5,8-10H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9267 kcal/mol

Physical Properties
Molecular Weight: 217.312 g/mol	logS: -2.63381	SlogP: 2.71837	Reactive groups: 0

Topological Properties
Globularity: 0.0908993	Sterimol/B1: 2.62654	Sterimol/B2: 3.33474	Sterimol/B3: 4.10704
Sterimol/B4: 4.54005	Sterimol/L: 13.3588

Surface and Volume Properties
Accessible surface: 434.269	Positive charged surface: 303.606	Negative charged surface: 130.662	Volume: 227.75
Hydrophobic surface: 395.171	Hydrophilic surface: 39.098

Pharmacophoric Properties
Hydrogen bond donors: 2	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.