MMsINC Database Search


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MMsINC code: MMs00714731

Type: Neutral
Formula: C₁₄H₂₁NO₂

SMILES:

O(CC(NC(=O)CCCc1ccccc1)C)C

InChI:

InChI=1/C14H21NO2/c1-12(11-17-2)15-14(16)10-6-9-13-7-4-3-5-8-13/h3-5,7-8,12H,6,9-11H2,1-2H3,(H,15,16)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7282 kcal/mol

Physical Properties
Molecular Weight: 235.327 g/mol	logS: -2.45947	SlogP: 2.16037	Reactive groups: 0

Topological Properties
Globularity: 0.0511621	Sterimol/B1: 2.07331	Sterimol/B2: 3.26066	Sterimol/B3: 3.50164
Sterimol/B4: 5.54234	Sterimol/L: 17.4506

Surface and Volume Properties
Accessible surface: 525.45	Positive charged surface: 385.962	Negative charged surface: 139.488	Volume: 255.25
Hydrophobic surface: 463.347	Hydrophilic surface: 62.103

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.