MMsINC Database Search


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MMsINC code: MMs02250476

Type: Neutral
Formula: C₁₇H₂₇N₃O₂

SMILES:

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

InChI:

InChI=1/C17H27N3O2/c1-4-6-14-20(3)19-18-16-12-10-15(11-13-16)8-7-9-17(21)22-5-2/h10-13H,4-9,14H2,1-3H3/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8488 kcal/mol

Physical Properties
Molecular Weight: 305.422 g/mol	logS: -3.43844	SlogP: 4.30297	Reactive groups: 1

Topological Properties
Globularity: 0.0333116	Sterimol/B1: 2.10319	Sterimol/B2: 3.46377	Sterimol/B3: 3.84298
Sterimol/B4: 7.90711	Sterimol/L: 20.5768

Surface and Volume Properties
Accessible surface: 664.923	Positive charged surface: 494.287	Negative charged surface: 170.636	Volume: 330
Hydrophobic surface: 575.584	Hydrophilic surface: 89.339

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.