MMsINC Database Search


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MMsINC code: MMs03609400

Type: Neutral
Formula: C₁₇H₂₂N₄O₂

SMILES:

O=[N+]([O-])c1cc(N\N=C\c2cc(n(CC(C)C)c2C)C)ccc1

InChI:

InChI=1/C17H22N4O2/c1-12(2)11-20-13(3)8-15(14(20)4)10-18-19-16-6-5-7-17(9-16)21(22)23/h5-10,12,19H,11H2,1-4H3/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.411 kcal/mol

Physical Properties
Molecular Weight: 314.389 g/mol	logS: -3.4919	SlogP: 4.38154	Reactive groups: 0

Topological Properties
Globularity: 0.0296192	Sterimol/B1: 2.65728	Sterimol/B2: 2.83186	Sterimol/B3: 4.15387
Sterimol/B4: 6.96894	Sterimol/L: 17.4776

Surface and Volume Properties
Accessible surface: 576.033	Positive charged surface: 325.559	Negative charged surface: 250.474	Volume: 314.875
Hydrophobic surface: 404.675	Hydrophilic surface: 171.358

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.