MMsINC Database Search


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MMsINC code: MMs02030931

Type: Neutral
Formula: C₂₂H₂₅N₅O₄

SMILES:

O=C1N(CCC)C(=O)N(c2nc3n(c12)C(C)=C(N3c1ccc(cc1)C(OCC)=O)C)C

InChI:

InChI=1/C22H25N5O4/c1-6-12-25-19(28)17-18(24(5)22(25)30)23-21-26(13(3)14(4)27(17)21)16-10-8-15(9-11-16)20(29)31-7-2/h8-11H,6-7,12H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9645 kcal/mol

Physical Properties
Molecular Weight: 423.473 g/mol	logS: -5.07974	SlogP: 3.8419	Reactive groups: 0

Topological Properties
Globularity: 0.0139014	Sterimol/B1: 2.49072	Sterimol/B2: 3.65503	Sterimol/B3: 5.52565
Sterimol/B4: 5.85908	Sterimol/L: 22.281

Surface and Volume Properties
Accessible surface: 708.242	Positive charged surface: 478.27	Negative charged surface: 229.972	Volume: 396.25
Hydrophobic surface: 538.858	Hydrophilic surface: 169.384

Pharmacophoric Properties
Hydrogen bond donors: 0	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.