MMsINC Database Search


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MMsINC code: MMs01419411

Type: Neutral
Formula: C₁₉H₂₆N₂O₃

SMILES:

O(C(=O)c1cc(N(C)C)ccc1)CC(=O)NCCC=1CCCCC=1

InChI:

InChI=1/C19H26N2O3/c1-21(2)17-10-6-9-16(13-17)19(23)24-14-18(22)20-12-11-15-7-4-3-5-8-15/h6-7,9-10,13H,3-5,8,11-12,14H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7556 kcal/mol

Physical Properties
Molecular Weight: 330.428 g/mol	logS: -3.83394	SlogP: 2.9161	Reactive groups: 0

Topological Properties
Globularity: 0.0200613	Sterimol/B1: 3.44527	Sterimol/B2: 3.52484	Sterimol/B3: 4.14641
Sterimol/B4: 4.44702	Sterimol/L: 21.8707

Surface and Volume Properties
Accessible surface: 650.609	Positive charged surface: 485.296	Negative charged surface: 165.313	Volume: 340.25
Hydrophobic surface: 549.59	Hydrophilic surface: 101.019

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.