MMsINC Database Search


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MMsINC code: MMs00391132

Type: Neutral
Formula: C₂₁H₂₄N₆O

SMILES:

O=C(N)C1CCN(CC1)C(c1ccccc1)c1nnnn1Cc1ccccc1

InChI:

InChI=1/C21H24N6O/c22-20(28)18-11-13-26(14-12-18)19(17-9-5-2-6-10-17)21-23-24-25-27(21)15-16-7-3-1-4-8-16/h1-10,18-19H,11-15H2,(H2,22,28)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2217 kcal/mol

Physical Properties
Molecular Weight: 376.464 g/mol	logS: -3.05596	SlogP: 2.37	Reactive groups: 0

Topological Properties
Globularity: 0.191577	Sterimol/B1: 2.7394	Sterimol/B2: 5.85997	Sterimol/B3: 6.09278
Sterimol/B4: 8.06681	Sterimol/L: 13.393

Surface and Volume Properties
Accessible surface: 612.901	Positive charged surface: 355.859	Negative charged surface: 224.599	Volume: 366.125
Hydrophobic surface: 472.3	Hydrophilic surface: 140.601

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs00391133
ASINEX-ZINC04873275