MMsINC Database Search


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MMsINC code: MMs02040035

Type: Neutral
Formula: C₂₀H₂₄N₆O₄

SMILES:

O=C1N(CCOC)C(=O)N(c2nc3n(c12)CC(=NN3CCOC)c1ccccc1)C

InChI:

InChI=1/C20H24N6O4/c1-23-17-16(18(27)24(20(23)28)9-11-29-2)25-13-15(14-7-5-4-6-8-14)22-26(10-12-30-3)19(25)21-17/h4-8H,9-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4393 kcal/mol

Physical Properties
Molecular Weight: 412.45 g/mol	logS: -3.7206	SlogP: 1.6786	Reactive groups: 0

Topological Properties
Globularity: 0.115896	Sterimol/B1: 2.52079	Sterimol/B2: 3.033	Sterimol/B3: 5.5822
Sterimol/B4: 9.84896	Sterimol/L: 16.385

Surface and Volume Properties
Accessible surface: 696.524	Positive charged surface: 559.06	Negative charged surface: 137.464	Volume: 384.25
Hydrophobic surface: 594.305	Hydrophilic surface: 102.219

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.