MMsINC Database Search


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MMsINC code: MMs03154313

Type: Neutral
Formula: C₂₀H₂₄N₄O₂

SMILES:

O(CC)c1ccc(cc1)-c1n(CCOC)c(nc1)NCc1ccncc1

InChI:

InChI=1/C20H24N4O2/c1-3-26-18-6-4-17(5-7-18)19-15-23-20(24(19)12-13-25-2)22-14-16-8-10-21-11-9-16/h4-11,15H,3,12-14H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2685 kcal/mol

Physical Properties
Molecular Weight: 352.438 g/mol	logS: -3.70648	SlogP: 4.1351	Reactive groups: 0

Topological Properties
Globularity: 0.0348318	Sterimol/B1: 3.57286	Sterimol/B2: 3.70736	Sterimol/B3: 4.40234
Sterimol/B4: 6.86429	Sterimol/L: 20.1711

Surface and Volume Properties
Accessible surface: 661.53	Positive charged surface: 510.541	Negative charged surface: 150.989	Volume: 355.75
Hydrophobic surface: 571.306	Hydrophilic surface: 90.224

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.