MMsINC Database Search


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MMsINC code: MMs02250201

Type: Neutral
Formula: C₁₃H₂₁NO

SMILES:

OCCNc1ccc(cc1)C(CC)(C)C

InChI:

InChI=1/C13H21NO/c1-4-13(2,3)11-5-7-12(8-6-11)14-9-10-15/h5-8,14-15H,4,9-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3377 kcal/mol

Physical Properties
Molecular Weight: 207.317 g/mol	logS: -3.5136	SlogP: 2.7784	Reactive groups: 0

Topological Properties
Globularity: 0.0587672	Sterimol/B1: 2.52613	Sterimol/B2: 3.53793	Sterimol/B3: 3.70855
Sterimol/B4: 5.31208	Sterimol/L: 14.4951

Surface and Volume Properties
Accessible surface: 459.568	Positive charged surface: 328.712	Negative charged surface: 130.856	Volume: 231.75
Hydrophobic surface: 334.612	Hydrophilic surface: 124.956

Pharmacophoric Properties
Hydrogen bond donors: 2	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.