MMsINC Database Search


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MMsINC code: MMs03408739

Type: Neutral
Formula: C₁₃H₂₁NO₂

SMILES:

O(C(OCC)(C(N)c1ccccc1)C)CC

InChI:

InChI=1/C13H21NO2/c1-4-15-13(3,16-5-2)12(14)11-9-7-6-8-10-11/h6-10,12H,4-5,14H2,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0683 kcal/mol

Physical Properties
Molecular Weight: 223.316 g/mol	logS: -2.37267	SlogP: 2.5711	Reactive groups: 0

Topological Properties
Globularity: 0.136308	Sterimol/B1: 3.47423	Sterimol/B2: 3.51368	Sterimol/B3: 3.56263
Sterimol/B4: 6.04942	Sterimol/L: 13.4248

Surface and Volume Properties
Accessible surface: 452.579	Positive charged surface: 301.847	Negative charged surface: 150.732	Volume: 238.75
Hydrophobic surface: 340.108	Hydrophilic surface: 112.471

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.