MMsINC Database Search


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MMsINC code: MMs00612812

Type: Neutral
Formula: C₂₁H₁₉N₂O₃+

SMILES:

O(C(=O)c1cc(NC(=O)c2cc[n+](cc2)Cc2ccccc2)ccc1)C

InChI:

InChI=1/C21H18N2O3/c1-26-21(25)18-8-5-9-19(14-18)22-20(24)17-10-12-23(13-11-17)15-16-6-3-2-4-7-16/h2-14H,15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.99 kcal/mol

Physical Properties
Molecular Weight: 347.394 g/mol	logS: -4.11598	SlogP: 3.3277	Reactive groups: 0

Topological Properties
Globularity: 0.03975	Sterimol/B1: 2.22616	Sterimol/B2: 3.72316	Sterimol/B3: 4.10315
Sterimol/B4: 6.97454	Sterimol/L: 19.9011

Surface and Volume Properties
Accessible surface: 629.791	Positive charged surface: 409.112	Negative charged surface: 220.679	Volume: 339.375
Hydrophobic surface: 518.159	Hydrophilic surface: 111.632

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