MMsINC Database Search


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MMsINC code: MMs00814752

Type: Neutral
Formula: C₂₂H₂₁N₇O₂

SMILES:

O=[N+]([O-])c1ccc(N2CCN(CC2)c2ncnc3n(ncc23)-c2cc(ccc2)C)cc1

InChI:

InChI=1/C22H21N7O2/c1-16-3-2-4-19(13-16)28-22-20(14-25-28)21(23-15-24-22)27-11-9-26(10-12-27)17-5-7-18(8-6-17)29(30)31/h2-8,13-15H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=236.732 kcal/mol

Physical Properties
Molecular Weight: 415.457 g/mol	logS: -6.42624	SlogP: 3.35872	Reactive groups: 0

Topological Properties
Globularity: 0.0176261	Sterimol/B1: 2.32823	Sterimol/B2: 2.82473	Sterimol/B3: 3.18249
Sterimol/B4: 7.75461	Sterimol/L: 21.7903

Surface and Volume Properties
Accessible surface: 673.389	Positive charged surface: 409.281	Negative charged surface: 259.674	Volume: 381
Hydrophobic surface: 507.532	Hydrophilic surface: 165.857

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: 0

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Ions/Tautomers related molecules: no related molecules available.