MMsINC Database Search


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MMsINC code: MMs02413747

Type: Neutral
Formula: C₂₀H₃₃N₃O₂

SMILES:

O(C(=O)CCCc1ccc(N=NN(CCCC)CCCC)cc1)CC

InChI:

InChI=1/C20H33N3O2/c1-4-7-16-23(17-8-5-2)22-21-19-14-12-18(13-15-19)10-9-11-20(24)25-6-3/h12-15H,4-11,16-17H2,1-3H3/b22-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4429 kcal/mol

Physical Properties
Molecular Weight: 347.503 g/mol	logS: -4.48264	SlogP: 5.47327	Reactive groups: 1

Topological Properties
Globularity: 0.0811744	Sterimol/B1: 1.969	Sterimol/B2: 2.45477	Sterimol/B3: 6.65668
Sterimol/B4: 9.04898	Sterimol/L: 20.3638

Surface and Volume Properties
Accessible surface: 748.847	Positive charged surface: 548.967	Negative charged surface: 199.88	Volume: 380.5
Hydrophobic surface: 636.122	Hydrophilic surface: 112.725

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.