MMsINC Database Search


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MMsINC code: MMs02270053

Type: Neutral
Formula: C₁₄H₂₁NO₂

SMILES:

O1CCNC(CCC)(C)C1(O)c1ccccc1

InChI:

InChI=1/C14H21NO2/c1-3-9-13(2)14(16,17-11-10-15-13)12-7-5-4-6-8-12/h4-8,15-16H,3,9-11H2,1-2H3/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3667 kcal/mol

Physical Properties
Molecular Weight: 235.327 g/mol	logS: -2.64169	SlogP: 2.3218	Reactive groups: 0

Topological Properties
Globularity: 0.328013	Sterimol/B1: 2.106	Sterimol/B2: 3.63803	Sterimol/B3: 4.32276
Sterimol/B4: 7.83247	Sterimol/L: 11.2551

Surface and Volume Properties
Accessible surface: 444.29	Positive charged surface: 317.487	Negative charged surface: 126.803	Volume: 244.875
Hydrophobic surface: 355.612	Hydrophilic surface: 88.678

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.