MMsINC Database Search


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MMsINC code: MMs00921122

Type: Neutral
Formula: C₁₇H₂₁N₅

SMILES:

n1cnc2n(ncc2c1N(CC)CC)-c1ccc(cc1C)C

InChI:

InChI=1/C17H21N5/c1-5-21(6-2)16-14-10-20-22(17(14)19-11-18-16)15-8-7-12(3)9-13(15)4/h7-11H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.914 kcal/mol

Physical Properties
Molecular Weight: 295.39 g/mol	logS: -4.58031	SlogP: 3.27854	Reactive groups: 0

Topological Properties
Globularity: 0.0715821	Sterimol/B1: 2.26454	Sterimol/B2: 3.49503	Sterimol/B3: 5.05571
Sterimol/B4: 5.93449	Sterimol/L: 16.0111

Surface and Volume Properties
Accessible surface: 557.334	Positive charged surface: 388.01	Negative charged surface: 165.517	Volume: 301
Hydrophobic surface: 451.75	Hydrophilic surface: 105.584

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.