MMsINC Database Search


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MMsINC code: MMs03590642

Type: Neutral
Formula: C₂₃H₁₈N₃O+

SMILES:

O=C(\[N+](=C\1/NC=CC=C/1)\c1ncccc1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C23H17N3O/c27-23(20-14-12-19(13-15-20)18-8-2-1-3-9-18)26(21-10-4-6-16-24-21)22-11-5-7-17-25-22/h1-17H/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.326 kcal/mol

Physical Properties
Molecular Weight: 352.417 g/mol	logS: -6.1133	SlogP: 4.3046	Reactive groups: 0

Topological Properties
Globularity: 0.0280527	Sterimol/B1: 2.84816	Sterimol/B2: 4.17468	Sterimol/B3: 4.6736
Sterimol/B4: 5.78423	Sterimol/L: 18.3755

Surface and Volume Properties
Accessible surface: 598.841	Positive charged surface: 344.985	Negative charged surface: 242.499	Volume: 343.25
Hydrophobic surface: 551.825	Hydrophilic surface: 47.016

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.