MMsINC Database Search


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MMsINC code: MMs01745101

Type: Neutral
Formula: C₁₇H₂₂N₄O₂

SMILES:

O(C(=O)c1[nH]c2c(cccc2)c1N=NN1CC(CCC1)C)CC

InChI:

InChI=1/C17H22N4O2/c1-3-23-17(22)16-15(13-8-4-5-9-14(13)18-16)19-20-21-10-6-7-12(2)11-21/h4-5,8-9,12,18H,3,6-7,10-11H2,1-2H3/b20-19+/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2848 kcal/mol

Physical Properties
Molecular Weight: 314.389 g/mol	logS: -3.33437	SlogP: 4.0752	Reactive groups: 0

Topological Properties
Globularity: 0.0337748	Sterimol/B1: 2.3636	Sterimol/B2: 3.06856	Sterimol/B3: 3.20112
Sterimol/B4: 11.5305	Sterimol/L: 15.2612

Surface and Volume Properties
Accessible surface: 599.14	Positive charged surface: 424.411	Negative charged surface: 168.216	Volume: 312.625
Hydrophobic surface: 506.26	Hydrophilic surface: 92.88

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.