MMsINC Database Search


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MMsINC code: MMs03435864

Type: Neutral
Formula: C₂₃H₂₂N₅O₂+

SMILES:

O=C1N(C)C(=O)N(c2[nH]c3[n+](c12)cc(n3-c1cc(C)c(cc1)C)-c1cccc
c1)C

InChI:

InChI=1/C23H21N5O2/c1-14-10-11-17(12-15(14)2)28-18(16-8-6-5-7-9-16)13-27-19-20(24-22(27)28)25(3)23(30)26(4)21(19)29/h5-13H,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6096 kcal/mol

Physical Properties
Molecular Weight: 400.462 g/mol	logS: -6.51771	SlogP: 3.46974	Reactive groups: 0

Topological Properties
Globularity: 0.0582858	Sterimol/B1: 2.46768	Sterimol/B2: 3.37137	Sterimol/B3: 4.52154
Sterimol/B4: 10.2946	Sterimol/L: 16.1657

Surface and Volume Properties
Accessible surface: 649.095	Positive charged surface: 457.734	Negative charged surface: 191.361	Volume: 382.375
Hydrophobic surface: 521.294	Hydrophilic surface: 127.801

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 4
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.