MMsINC Database Search


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MMsINC code: MMs02256750

Type: Neutral
Formula: C₁₆H₂₅N₃O₂

SMILES:

O(C(=O)CCc1ccc(N=NN(C(CC)C)C)cc1)CC

InChI:

InChI=1/C16H25N3O2/c1-5-13(3)19(4)18-17-15-10-7-14(8-11-15)9-12-16(20)21-6-2/h7-8,10-11,13H,5-6,9,12H2,1-4H3/b18-17+/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7697 kcal/mol

Physical Properties
Molecular Weight: 291.395 g/mol	logS: -2.73521	SlogP: 3.91127	Reactive groups: 1

Topological Properties
Globularity: 0.0518607	Sterimol/B1: 2.56266	Sterimol/B2: 4.3125	Sterimol/B3: 4.61267
Sterimol/B4: 5.71814	Sterimol/L: 19.6507

Surface and Volume Properties
Accessible surface: 616.241	Positive charged surface: 438.119	Negative charged surface: 178.122	Volume: 308.75
Hydrophobic surface: 511.706	Hydrophilic surface: 104.535

Pharmacophoric Properties
Hydrogen bond donors: 0	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.