MMsINC Database Search


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MMsINC code: MMs02049801

Type: Neutral
Formula: C₂₀H₂₃N₇O

SMILES:

O1CCN(CC1)c1nc(nc2n(ncc12)C)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H23N7O/c1-26-18-16(13-23-26)19(27-8-10-28-11-9-27)25-20(24-18)21-7-6-14-12-22-17-5-3-2-4-15(14)17/h2-5,12-13,22H,6-11H2,1H3,(H,21,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.085 kcal/mol

Physical Properties
Molecular Weight: 377.452 g/mol	logS: -4.27659	SlogP: 2.69497	Reactive groups: 0

Topological Properties
Globularity: 0.0681237	Sterimol/B1: 2.40103	Sterimol/B2: 4.3709	Sterimol/B3: 4.94792
Sterimol/B4: 9.32918	Sterimol/L: 18.3999

Surface and Volume Properties
Accessible surface: 668.634	Positive charged surface: 513.176	Negative charged surface: 145.621	Volume: 359.5
Hydrophobic surface: 529.624	Hydrophilic surface: 139.01

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.