MMsINC Database Search


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MMsINC code: MMs00414922

Type: Neutral
Formula: C₂₀H₂₆N₄O₂

SMILES:

O(C)c1ccc(cc1NC(=O)C1CCN(CC1)c1nc(cc(n1)C)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2572 kcal/mol

Physical Properties
Molecular Weight: 354.454 g/mol	logS: -4.27326	SlogP: 3.26556	Reactive groups: 0

Topological Properties
Globularity: 0.0766186	Sterimol/B1: 2.16218	Sterimol/B2: 3.53061	Sterimol/B3: 5.65502
Sterimol/B4: 8.4597	Sterimol/L: 18.1462

Surface and Volume Properties
Accessible surface: 664.944	Positive charged surface: 496.362	Negative charged surface: 168.582	Volume: 354.125
Hydrophobic surface: 602.141	Hydrophilic surface: 62.803

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.