MMsINC Database Search


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MMsINC code: MMs01176945

Type: Tautomer
Formula: C₂₂H₂₇N₅O₃

SMILES:

O(C(=O)CC(=O)N(Cc1c(n(nc1C)C)C)Cc1nc([nH]c1)-c1ccccc1)CC

InChI:

InChI=1/C22H27N5O3/c1-5-30-21(29)11-20(28)27(14-19-15(2)25-26(4)16(19)3)13-18-12-23-22(24-18)17-9-7-6-8-10-17/h6-10,12H,5,11,13-14H2,1-4H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4637 kcal/mol

Physical Properties
Molecular Weight: 409.49 g/mol	logS: -4.20985	SlogP: 3.80104	Reactive groups: 1

Topological Properties
Globularity: 0.0516085	Sterimol/B1: 2.47303	Sterimol/B2: 2.51547	Sterimol/B3: 4.25659
Sterimol/B4: 12.7832	Sterimol/L: 18.0795

Surface and Volume Properties
Accessible surface: 714.8	Positive charged surface: 482.386	Negative charged surface: 232.414	Volume: 403.125
Hydrophobic surface: 553.372	Hydrophilic surface: 161.428

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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Parent related molecule:

MMs01176944
COMGENEX-ZINC06663804