MMsINC Database Search


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MMsINC code: MMs00478553

Type: Neutral
Formula: C₂₄H₁₇N₂O₂+

SMILES:

OC=1[n+]2c(N(C(=O)C=1c1ccccc1)c1c3c(ccc1)cccc3)cccc2

InChI:

InChI=1/C24H16N2O2/c27-23-22(18-10-2-1-3-11-18)24(28)26(21-15-6-7-16-25(21)23)20-14-8-12-17-9-4-5-13-19(17)20/h1-16H/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.887 kcal/mol

Physical Properties
Molecular Weight: 365.412 g/mol	logS: -6.26765	SlogP: 4.6894	Reactive groups: 0

Topological Properties
Globularity: 0.205556	Sterimol/B1: 2.097	Sterimol/B2: 4.94964	Sterimol/B3: 5.06312
Sterimol/B4: 8.98501	Sterimol/L: 14.8686

Surface and Volume Properties
Accessible surface: 604.893	Positive charged surface: 341.372	Negative charged surface: 258.382	Volume: 350.125
Hydrophobic surface: 525.142	Hydrophilic surface: 79.751

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: 0

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Ions/Tautomers related molecules: no related molecules available.