MMsINC Database Search


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MMsINC code: MMs00926214

Type: Neutral
Formula: C₂₁H₂₂N₆O

SMILES:

O(C)c1ccc(cc1)-c1nc(nc2nn3c(N=C(C=C3C)C)c12)N1CCCC1

InChI:

InChI=1/C21H22N6O/c1-13-12-14(2)27-20(22-13)17-18(15-6-8-16(28-3)9-7-15)23-21(24-19(17)25-27)26-10-4-5-11-26/h6-9,12H,4-5,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.737 kcal/mol

Physical Properties
Molecular Weight: 374.448 g/mol	logS: -6.25789	SlogP: 4.0689	Reactive groups: 0

Topological Properties
Globularity: 0.0439468	Sterimol/B1: 3.21112	Sterimol/B2: 3.29261	Sterimol/B3: 5.52353
Sterimol/B4: 8.1194	Sterimol/L: 15.7195

Surface and Volume Properties
Accessible surface: 635.761	Positive charged surface: 446.561	Negative charged surface: 180.317	Volume: 360.75
Hydrophobic surface: 548.041	Hydrophilic surface: 87.72

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules: no related molecules available.