MMsINC Database Search


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MMsINC code: MMs00231208

Type: Neutral
Formula: C₂₀H₂₂N₆O₂

SMILES:

O=C/1N(c2c(cccc2)\C\1=N/NC(=O)c1ccncc1)CN1CCN(CC1)C

InChI:

InChI=1/C20H22N6O2/c1-24-10-12-25(13-11-24)14-26-17-5-3-2-4-16(17)18(20(26)28)22-23-19(27)15-6-8-21-9-7-15/h2-9H,10-14H2,1H3,(H,23,27)/b22-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.428 kcal/mol

Physical Properties
Molecular Weight: 378.436 g/mol	logS: -2.47387	SlogP: 0.7672	Reactive groups: 0

Topological Properties
Globularity: 0.0666073	Sterimol/B1: 2.25612	Sterimol/B2: 2.45822	Sterimol/B3: 5.37907
Sterimol/B4: 9.99136	Sterimol/L: 17.8268

Surface and Volume Properties
Accessible surface: 646.237	Positive charged surface: 476.42	Negative charged surface: 169.816	Volume: 358.625
Hydrophobic surface: 524.167	Hydrophilic surface: 122.07

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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

MMs00231209
ASINEX-ZINC01211450