MMsINC Database Search


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MMsINC code: MMs02523498

Type: Tautomer
Formula: C₂₃H₂₇N₇

SMILES:

n1c2c(n(c1C)C1CCN(CC1)Cc1nnnn1CCc1ccccc1)cccc2

InChI:

InChI=1/C23H27N7/c1-18-24-21-9-5-6-10-22(21)30(18)20-12-14-28(15-13-20)17-23-25-26-27-29(23)16-11-19-7-3-2-4-8-19/h2-10,20H,11-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3125 kcal/mol

Physical Properties
Molecular Weight: 401.518 g/mol	logS: -3.41483	SlogP: 4.03929	Reactive groups: 0

Topological Properties
Globularity: 0.136199	Sterimol/B1: 2.96789	Sterimol/B2: 3.97455	Sterimol/B3: 6.72004
Sterimol/B4: 7.2952	Sterimol/L: 16.5055

Surface and Volume Properties
Accessible surface: 687.763	Positive charged surface: 406.815	Negative charged surface: 247.673	Volume: 399.5
Hydrophobic surface: 617.052	Hydrophilic surface: 70.711

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

search links for this molecule:

Parent related molecule:

MMs02523497
NIH-ZINC01371003