MMsINC Database Search


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MMsINC code: MMs02275256

Type: Neutral
Formula: C₂₁H₂₄N₆O

SMILES:

Oc1ccc(Nc2c3c4nn(nc4ccc3ncc2)C)cc1CN(CC)CC

InChI:

InChI=1/C21H24N6O/c1-4-27(5-2)13-14-12-15(6-9-19(14)28)23-17-10-11-22-16-7-8-18-21(20(16)17)25-26(3)24-18/h6-12,28H,4-5,13H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.686 kcal/mol

Physical Properties
Molecular Weight: 376.464 g/mol	logS: -3.42345	SlogP: 4.4331	Reactive groups: 0

Topological Properties
Globularity: 0.139155	Sterimol/B1: 2.53981	Sterimol/B2: 5.05441	Sterimol/B3: 5.31313
Sterimol/B4: 5.75967	Sterimol/L: 16.6951

Surface and Volume Properties
Accessible surface: 647.142	Positive charged surface: 465.002	Negative charged surface: 177.262	Volume: 367
Hydrophobic surface: 493.348	Hydrophilic surface: 153.794

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02275257
NCID-ZINC01629887