MMsINC Database Search


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MMsINC code: MMs00246597

Type: Neutral
Formula: C₂₂H₂₃N₇O

SMILES:

O(C)c1ccc(N2CCN(CC2)c2ncnc3n(nnc23)Cc2ccccc2)cc1

InChI:

InChI=1/C22H23N7O/c1-30-19-9-7-18(8-10-19)27-11-13-28(14-12-27)21-20-22(24-16-23-21)29(26-25-20)15-17-5-3-2-4-6-17/h2-10,16H,11-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=219.779 kcal/mol

Physical Properties
Molecular Weight: 401.474 g/mol	logS: -4.64557	SlogP: 2.8712	Reactive groups: 0

Topological Properties
Globularity: 0.0619061	Sterimol/B1: 3.08698	Sterimol/B2: 3.62332	Sterimol/B3: 5.27996
Sterimol/B4: 5.94439	Sterimol/L: 21.2059

Surface and Volume Properties
Accessible surface: 684.844	Positive charged surface: 480.532	Negative charged surface: 204.312	Volume: 382.125
Hydrophobic surface: 544.267	Hydrophilic surface: 140.577

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.