MMsINC Database Search


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MMsINC code: MMs00406866

Type: Neutral
Formula: C₂₂H₂₈N₆O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)Cc1ccccc1C)N1CCN(CC1)CC(C)=C)C

InChI:

InChI=1/C22H28N6O2/c1-15(2)13-26-9-11-27(12-10-26)21-23-19-18(20(29)24-22(30)25(19)4)28(21)14-17-8-6-5-7-16(17)3/h5-8H,1,9-14H2,2-4H3,(H,24,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.094 kcal/mol

Physical Properties
Molecular Weight: 408.506 g/mol	logS: -4.1252	SlogP: 2.50392	Reactive groups: 0

Topological Properties
Globularity: 0.126196	Sterimol/B1: 2.43831	Sterimol/B2: 3.91725	Sterimol/B3: 5.28036
Sterimol/B4: 9.14437	Sterimol/L: 15.7393

Surface and Volume Properties
Accessible surface: 658.15	Positive charged surface: 470.257	Negative charged surface: 187.894	Volume: 398
Hydrophobic surface: 482.558	Hydrophilic surface: 175.592

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00406867
ASINEX-ZINC04942605