MMsINC Database Search


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MMsINC code: MMs01364670

Type: Neutral
Formula: C₁₃H₂₁NO

SMILES:

OC(CNC(CC)(C)C)c1ccccc1

InChI:

InChI=1/C13H21NO/c1-4-13(2,3)14-10-12(15)11-8-6-5-7-9-11/h5-9,12,14-15H,4,10H2,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5679 kcal/mol

Physical Properties
Molecular Weight: 207.317 g/mol	logS: -2.10624	SlogP: 2.5937	Reactive groups: 0

Topological Properties
Globularity: 0.0981993	Sterimol/B1: 2.9402	Sterimol/B2: 3.63181	Sterimol/B3: 3.68865
Sterimol/B4: 4.08902	Sterimol/L: 14.6355

Surface and Volume Properties
Accessible surface: 452.492	Positive charged surface: 287.722	Negative charged surface: 164.77	Volume: 231.25
Hydrophobic surface: 347.116	Hydrophilic surface: 105.376

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01364671
ENAMINE-ZINC03312221