MMsINC Database Search


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MMsINC code: MMs01165260

Type: Neutral
Formula: C₂₀H₂₆N₄O₂

SMILES:

O=C(N(CC(C)C)CCC(=O)Nc1ccc(cc1)C)c1ncc(nc1)C

InChI:

InChI=1/C20H26N4O2/c1-14(2)13-24(20(26)18-12-21-16(4)11-22-18)10-9-19(25)23-17-7-5-15(3)6-8-17/h5-8,11-12,14H,9-10,13H2,1-4H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.069 kcal/mol

Physical Properties
Molecular Weight: 354.454 g/mol	logS: -2.45807	SlogP: 3.22044	Reactive groups: 0

Topological Properties
Globularity: 0.068162	Sterimol/B1: 3.06627	Sterimol/B2: 3.95278	Sterimol/B3: 4.21019
Sterimol/B4: 9.30872	Sterimol/L: 16.8212

Surface and Volume Properties
Accessible surface: 647.576	Positive charged surface: 444.499	Negative charged surface: 203.077	Volume: 357.625
Hydrophobic surface: 530.669	Hydrophilic surface: 116.907

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.