MMsINC Database Search


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MMsINC code: MMs00354564

Type: Neutral
Formula: C₂₁H₂₇N₇

SMILES:

n1c(nc(-n2nc(cc2C)C)cc1N\N=C\c1ccc(N(CC)CC)cc1)C

InChI:

InChI=1/C21H27N7/c1-6-27(7-2)19-10-8-18(9-11-19)14-22-25-20-13-21(24-17(5)23-20)28-16(4)12-15(3)26-28/h8-14H,6-7H2,1-5H3,(H,23,24,25)/b22-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7704 kcal/mol

Physical Properties
Molecular Weight: 377.496 g/mol	logS: -3.8871	SlogP: 3.87976	Reactive groups: 0

Topological Properties
Globularity: 0.0197283	Sterimol/B1: 2.00081	Sterimol/B2: 3.36759	Sterimol/B3: 4.88672
Sterimol/B4: 6.89595	Sterimol/L: 21.2409

Surface and Volume Properties
Accessible surface: 719.041	Positive charged surface: 487.455	Negative charged surface: 231.586	Volume: 392.25
Hydrophobic surface: 560.008	Hydrophilic surface: 159.033

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.