MMsINC Database Search


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MMsINC code: MMs02922360

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O(CC(C)C)c1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)NN

InChI:

InChI=1/C20H21N3O2/c1-13(2)12-25-15-7-5-6-14(10-15)19-11-17(20(24)23-21)16-8-3-4-9-18(16)22-19/h3-11,13H,12,21H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.224 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -5.38178	SlogP: 3.5401	Reactive groups: 0

Topological Properties
Globularity: 0.0141303	Sterimol/B1: 2.32291	Sterimol/B2: 3.88619	Sterimol/B3: 5.04181
Sterimol/B4: 6.95789	Sterimol/L: 17.5358

Surface and Volume Properties
Accessible surface: 610.3	Positive charged surface: 371.955	Negative charged surface: 227.822	Volume: 331.125
Hydrophobic surface: 429.196	Hydrophilic surface: 181.104

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.