MMsINC Database Search


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MMsINC code: MMs03845982

Type: Neutral
Formula: C₂₃H₁₉N₄O+

SMILES:

O(CC)c1ccc([N+]=2C3=Nc4c(NC3=NC=2c2ccccc2)cccc4)cc1

InChI:

InChI=1/C23H18N4O/c1-2-28-18-14-12-17(13-15-18)27-22(16-8-4-3-5-9-16)26-21-23(27)25-20-11-7-6-10-19(20)24-21/h3-15H,2H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.378 kcal/mol

Physical Properties
Molecular Weight: 367.432 g/mol	logS: -6.81207	SlogP: 4.7439	Reactive groups: 0

Topological Properties
Globularity: 0.0406328	Sterimol/B1: 2.52088	Sterimol/B2: 2.74479	Sterimol/B3: 3.95958
Sterimol/B4: 10.5884	Sterimol/L: 17.4121

Surface and Volume Properties
Accessible surface: 637.551	Positive charged surface: 399.148	Negative charged surface: 238.403	Volume: 355.75
Hydrophobic surface: 539.917	Hydrophilic surface: 97.634

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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.