MMsINC Database Search


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MMsINC code: MMs01032746

Type: Neutral
Formula: C₂₁H₂₇N₇

SMILES:

n12nc(nc1-c1c(N=C2NCCC(C)C)cccc1)CCn1nc(cc1C)C

InChI:

InChI=1/C21H27N7/c1-14(2)9-11-22-21-23-18-8-6-5-7-17(18)20-24-19(26-28(20)21)10-12-27-16(4)13-15(3)25-27/h5-8,13-14H,9-12H2,1-4H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2078 kcal/mol

Physical Properties
Molecular Weight: 377.496 g/mol	logS: -5.24215	SlogP: 3.75241	Reactive groups: 0

Topological Properties
Globularity: 0.0195168	Sterimol/B1: 2.22648	Sterimol/B2: 2.92211	Sterimol/B3: 3.11312
Sterimol/B4: 11.7393	Sterimol/L: 18.7152

Surface and Volume Properties
Accessible surface: 725.362	Positive charged surface: 500.519	Negative charged surface: 224.842	Volume: 384.875
Hydrophobic surface: 602.59	Hydrophilic surface: 122.772

Pharmacophoric Properties
Hydrogen bond donors: 1	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.