MMsINC Database Search


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MMsINC code: MMs03483588

Type: Neutral
Formula: C₂₃H₂₂N₃O+

SMILES:

O=C(NC(Cc1ccccc1)c1[n+](c2c([nH]1)cccc2)C)c1ccccc1

InChI:

InChI=1/C23H21N3O/c1-26-21-15-9-8-14-19(21)24-22(26)20(16-17-10-4-2-5-11-17)25-23(27)18-12-6-3-7-13-18/h2-15,20H,16H2,1H3,(H,25,27)/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.018 kcal/mol

Physical Properties
Molecular Weight: 356.449 g/mol	logS: -5.24942	SlogP: 4.16087	Reactive groups: 0

Topological Properties
Globularity: 0.0857423	Sterimol/B1: 2.51416	Sterimol/B2: 4.43824	Sterimol/B3: 5.03727
Sterimol/B4: 8.10056	Sterimol/L: 16.0229

Surface and Volume Properties
Accessible surface: 615.076	Positive charged surface: 380.272	Negative charged surface: 234.803	Volume: 361
Hydrophobic surface: 544.788	Hydrophilic surface: 70.288

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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.