MMsINC Database Search


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MMsINC code: MMs02758948

Type: Neutral
Formula: C₁₈H₂₇N₅

SMILES:

n1nnn(c1C(Nc1ccccc1)CC(C)C)C1CCCCC1

InChI:

InChI=1/C18H27N5/c1-14(2)13-17(19-15-9-5-3-6-10-15)18-20-21-22-23(18)16-11-7-4-8-12-16/h3,5-6,9-10,14,16-17,19H,4,7-8,11-13H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3012 kcal/mol

Physical Properties
Molecular Weight: 313.449 g/mol	logS: -3.65621	SlogP: 4.5686	Reactive groups: 0

Topological Properties
Globularity: 0.225257	Sterimol/B1: 2.35073	Sterimol/B2: 3.72683	Sterimol/B3: 7.30528
Sterimol/B4: 8.93216	Sterimol/L: 12.5605

Surface and Volume Properties
Accessible surface: 561.934	Positive charged surface: 346.7	Negative charged surface: 180.853	Volume: 328
Hydrophobic surface: 480.746	Hydrophilic surface: 81.188

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.