MMsINC Database Search


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MMsINC code: MMs00046184

Type: Neutral
Formula: C₂₁H₂₀N₃O₂+

SMILES:

O(C)c1ccc(cc1)C=1NC(=O)c2n(C=1)c[n+](Cc1ccccc1)c2C

InChI:

InChI=1/C21H19N3O2/c1-15-20-21(25)22-19(17-8-10-18(26-2)11-9-17)13-24(20)14-23(15)12-16-6-4-3-5-7-16/h3-11,13-14H,12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.332 kcal/mol

Physical Properties
Molecular Weight: 346.41 g/mol	logS: -4.43831	SlogP: 3.10632	Reactive groups: 0

Topological Properties
Globularity: 0.0496439	Sterimol/B1: 2.74708	Sterimol/B2: 3.47241	Sterimol/B3: 4.42523
Sterimol/B4: 7.7018	Sterimol/L: 18.4029

Surface and Volume Properties
Accessible surface: 605.285	Positive charged surface: 401.663	Negative charged surface: 203.622	Volume: 339.5
Hydrophobic surface: 492.576	Hydrophilic surface: 112.709

Pharmacophoric Properties
Hydrogen bond donors: 1	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.