MMsINC Database Search


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MMsINC code: MMs00387220

Type: Tautomer
Formula: C₁₇H₂₃N₅

SMILES:

n1c(cc(nc1NCc1ccccc1)N1CCN(CC1)C)C

InChI:

InChI=1/C17H23N5/c1-14-12-16(22-10-8-21(2)9-11-22)20-17(19-14)18-13-15-6-4-3-5-7-15/h3-7,12H,8-11,13H2,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9068 kcal/mol

Physical Properties
Molecular Weight: 297.406 g/mol	logS: -3.05263	SlogP: 2.41532	Reactive groups: 0

Topological Properties
Globularity: 0.0529625	Sterimol/B1: 1.969	Sterimol/B2: 3.44243	Sterimol/B3: 3.84735
Sterimol/B4: 9.23683	Sterimol/L: 16.8708

Surface and Volume Properties
Accessible surface: 588.758	Positive charged surface: 457.486	Negative charged surface: 131.272	Volume: 307.75
Hydrophobic surface: 527.129	Hydrophilic surface: 61.629

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00387219
ASINEX-ZINC04860263