MMsINC Database Search


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MMsINC code: MMs00098023

Type: Neutral
Formula: C₂₁H₂₁N₃O+2

SMILES:

O=C(N)c1ccc[n+](c1)CC[n+]1ccc(cc1)\C=C\c1ccccc1

InChI:

InChI=1/C21H20N3O/c22-21(25)20-7-4-12-24(17-20)16-15-23-13-10-19(11-14-23)9-8-18-5-2-1-3-6-18/h1-14,17H,15-16H2,(H-,22,25)/q+1/p+1/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.613 kcal/mol

Physical Properties
Molecular Weight: 331.419 g/mol	logS: -3.52848	SlogP: 2.7639	Reactive groups: 0

Topological Properties
Globularity: 0.00840553	Sterimol/B1: 2.34519	Sterimol/B2: 3.15914	Sterimol/B3: 4.30329
Sterimol/B4: 4.7285	Sterimol/L: 21.2096

Surface and Volume Properties
Accessible surface: 633.094	Positive charged surface: 403.2	Negative charged surface: 229.893	Volume: 339.375
Hydrophobic surface: 466.527	Hydrophilic surface: 166.567

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.