MMsINC Database Search


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MMsINC code: MMs02355736

Type: Tautomer
Formula: C₂₁H₃₁N₅

SMILES:

n1ccccc1NC1N(C(C)C)C(Nc2ncccc2)C(C)(C)C1(C)C

InChI:

InChI=1/C21H31N5/c1-15(2)26-18(24-16-11-7-9-13-22-16)20(3,4)21(5,6)19(26)25-17-12-8-10-14-23-17/h7-15,18-19H,1-6H3,(H,22,24)(H,23,25)/t18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.109 kcal/mol

Physical Properties
Molecular Weight: 353.514 g/mol	logS: -2.55161	SlogP: 4.4292	Reactive groups: 0

Topological Properties
Globularity: 0.208697	Sterimol/B1: 2.54767	Sterimol/B2: 2.71652	Sterimol/B3: 5.62985
Sterimol/B4: 7.44988	Sterimol/L: 15.4232

Surface and Volume Properties
Accessible surface: 586.739	Positive charged surface: 403.141	Negative charged surface: 183.599	Volume: 369.125
Hydrophobic surface: 467.393	Hydrophilic surface: 119.346

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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:

MMs02355735
NCID-ZINC01733226