MMsINC Database Search


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MMsINC code: MMs03521880

Type: Neutral
Formula: C₂₁H₂₂N₅O+

SMILES:

OCC[n+]1n(Cc2ccccc2)c(N=Nc2c3c([nH]c2C)cccc3)cc1

InChI:

InChI=1/C21H21N5O/c1-16-21(18-9-5-6-10-19(18)22-16)24-23-20-11-12-25(13-14-27)26(20)15-17-7-3-2-4-8-17/h2-12,27H,13-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.204 kcal/mol

Physical Properties
Molecular Weight: 360.441 g/mol	logS: -3.95726	SlogP: 4.55412	Reactive groups: 0

Topological Properties
Globularity: 0.068262	Sterimol/B1: 2.27467	Sterimol/B2: 3.53309	Sterimol/B3: 5.17728
Sterimol/B4: 7.20269	Sterimol/L: 17.5608

Surface and Volume Properties
Accessible surface: 612.299	Positive charged surface: 373.562	Negative charged surface: 232.922	Volume: 358.125
Hydrophobic surface: 514.696	Hydrophilic surface: 97.603

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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.