MMsINC Database Search


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MMsINC code: MMs02914284

Type: Neutral
Formula: C₁₄H₂₁NO₂

SMILES:

O(CC(NC(=O)CC(C)c1ccccc1)C)C

InChI:

InChI=1/C14H21NO2/c1-11(13-7-5-4-6-8-13)9-14(16)15-12(2)10-17-3/h4-8,11-12H,9-10H2,1-3H3,(H,15,16)/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3959 kcal/mol

Physical Properties
Molecular Weight: 235.327 g/mol	logS: -2.45947	SlogP: 2.3313	Reactive groups: 0

Topological Properties
Globularity: 0.0842527	Sterimol/B1: 2.11446	Sterimol/B2: 2.49046	Sterimol/B3: 5.28643
Sterimol/B4: 5.37731	Sterimol/L: 15.7676

Surface and Volume Properties
Accessible surface: 511.358	Positive charged surface: 373.485	Negative charged surface: 137.873	Volume: 252.625
Hydrophobic surface: 441.872	Hydrophilic surface: 69.486

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.