MMsINC Database Search


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MMsINC code: MMs01150352

Type: Neutral
Formula: C₁₅H₂₂N₂O₃

SMILES:

O(C)c1cc(ccc1)C(=O)\N=C(/OCC)\NCCCC

InChI:

InChI=1/C15H22N2O3/c1-4-6-10-16-15(20-5-2)17-14(18)12-8-7-9-13(11-12)19-3/h7-9,11H,4-6,10H2,1-3H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1713 kcal/mol

Physical Properties
Molecular Weight: 278.352 g/mol	logS: -3.5117	SlogP: 2.6176	Reactive groups: 0

Topological Properties
Globularity: 0.0445327	Sterimol/B1: 1.97545	Sterimol/B2: 2.6662	Sterimol/B3: 4.07734
Sterimol/B4: 10.5535	Sterimol/L: 16.1101

Surface and Volume Properties
Accessible surface: 584.005	Positive charged surface: 430.588	Negative charged surface: 153.417	Volume: 285.125
Hydrophobic surface: 473.549	Hydrophilic surface: 110.456

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