MMsINC Database Search


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MMsINC code: MMs01914512

Type: Neutral
Formula: C₂₀H₂₂N₄O₅

SMILES:

O=C1N(C)C(=O)N(C)C(=O)C1=C(NC(Cc1c2c([nH]c1)cccc2)C(OC)=O)C

InChI:

InChI=1/C20H22N4O5/c1-11(16-17(25)23(2)20(28)24(3)18(16)26)22-15(19(27)29-4)9-12-10-21-14-8-6-5-7-13(12)14/h5-8,10,15,21-22H,9H2,1-4H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4597 kcal/mol

Physical Properties
Molecular Weight: 398.419 g/mol	logS: -3.19851	SlogP: 1.16597	Reactive groups: 0

Topological Properties
Globularity: 0.251046	Sterimol/B1: 2.3795	Sterimol/B2: 4.31958	Sterimol/B3: 6.56739
Sterimol/B4: 8.78153	Sterimol/L: 14.0081

Surface and Volume Properties
Accessible surface: 620.589	Positive charged surface: 446.967	Negative charged surface: 171.058	Volume: 362.75
Hydrophobic surface: 476.231	Hydrophilic surface: 144.358

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.