MMsINC Database Search


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MMsINC code: MMs01352534

Type: Neutral
Formula: C₁₅H₂₂N₂O₃

SMILES:

O(C(=O)c1ccc(N(C)C)cc1)CC(=O)NCCCC

InChI:

InChI=1/C15H22N2O3/c1-4-5-10-16-14(18)11-20-15(19)12-6-8-13(9-7-12)17(2)3/h6-9H,4-5,10-11H2,1-3H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2882 kcal/mol

Physical Properties
Molecular Weight: 278.352 g/mol	logS: -2.91079	SlogP: 1.8257	Reactive groups: 0

Topological Properties
Globularity: 0.00874584	Sterimol/B1: 2.40111	Sterimol/B2: 2.51481	Sterimol/B3: 3.72406
Sterimol/B4: 4.76445	Sterimol/L: 20.5297

Surface and Volume Properties
Accessible surface: 580.767	Positive charged surface: 436.988	Negative charged surface: 143.779	Volume: 282.875
Hydrophobic surface: 465.744	Hydrophilic surface: 115.023

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