MMsINC Database Search


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MMsINC code: MMs02798557

Type: Neutral
Formula: C₂₀H₂₆N₄O₂

SMILES:

O(C)c1ccc(cc1)C1(NC(=O)C)CCN(CC1)c1nc(cc(n1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6633 kcal/mol

Physical Properties
Molecular Weight: 354.454 g/mol	logS: -3.99426	SlogP: 3.04534	Reactive groups: 0

Topological Properties
Globularity: 0.104503	Sterimol/B1: 2.41924	Sterimol/B2: 4.42725	Sterimol/B3: 5.88657
Sterimol/B4: 6.20351	Sterimol/L: 17.8844

Surface and Volume Properties
Accessible surface: 632.702	Positive charged surface: 459.313	Negative charged surface: 173.389	Volume: 351.625
Hydrophobic surface: 571.398	Hydrophilic surface: 61.304

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.