MMsINC Database Search


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MMsINC code: MMs03122433

Type: Neutral
Formula: C₂₀H₂₆N₄O₂

SMILES:

O=C(N(CCC(=O)NC(C)c1ccccc1)CCC)c1ncc(nc1)C

InChI:

InChI=1/C20H26N4O2/c1-4-11-24(20(26)18-14-21-15(2)13-22-18)12-10-19(25)23-16(3)17-8-6-5-7-9-17/h5-9,13-14,16H,4,10-12H2,1-3H3,(H,23,25)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0294 kcal/mol

Physical Properties
Molecular Weight: 354.454 g/mol	logS: -2.05363	SlogP: 3.00022	Reactive groups: 0

Topological Properties
Globularity: 0.0838521	Sterimol/B1: 2.39145	Sterimol/B2: 3.54457	Sterimol/B3: 4.3963
Sterimol/B4: 10.0828	Sterimol/L: 17.0142

Surface and Volume Properties
Accessible surface: 660.323	Positive charged surface: 449.565	Negative charged surface: 210.758	Volume: 359.875
Hydrophobic surface: 543.573	Hydrophilic surface: 116.75

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