MMsINC Database Search


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MMsINC code: MMs02347032

Type: Neutral
Formula: C₂₀H₂₂N₆O₄

SMILES:

O(CC)C(=O)Nc1nc2ncc(nc2c(N)c1)CN(C)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C20H22N6O4/c1-4-30-20(28)25-16-9-15(21)17-18(24-16)22-10-13(23-17)11-26(2)14-7-5-12(6-8-14)19(27)29-3/h5-10H,4,11H2,1-3H3,(H3,21,22,24,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.618 kcal/mol

Physical Properties
Molecular Weight: 410.434 g/mol	logS: -4.00378	SlogP: 2.8648	Reactive groups: 0

Topological Properties
Globularity: 0.0434289	Sterimol/B1: 3.3575	Sterimol/B2: 3.56785	Sterimol/B3: 4.08998
Sterimol/B4: 9.33796	Sterimol/L: 19.792

Surface and Volume Properties
Accessible surface: 701.043	Positive charged surface: 521.342	Negative charged surface: 179.702	Volume: 377.375
Hydrophobic surface: 460.579	Hydrophilic surface: 240.464

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.