MMsINC Database Search


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MMsINC code: MMs00410999

Type: Neutral
Formula: C₂₁H₁₉N₂O₂+

SMILES:

O=C(C[n+]1ccc(NC(=O)C)cc1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H18N2O2/c1-16(24)22-20-11-13-23(14-12-20)15-21(25)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-14H,15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.81 kcal/mol

Physical Properties
Molecular Weight: 331.395 g/mol	logS: -4.73144	SlogP: 3.7488	Reactive groups: 0

Topological Properties
Globularity: 0.0247268	Sterimol/B1: 2.75002	Sterimol/B2: 3.56458	Sterimol/B3: 4.00006
Sterimol/B4: 4.52658	Sterimol/L: 21.5761

Surface and Volume Properties
Accessible surface: 612.771	Positive charged surface: 354.501	Negative charged surface: 247.381	Volume: 331.625
Hydrophobic surface: 503.578	Hydrophilic surface: 109.193

Pharmacophoric Properties
Hydrogen bond donors: 0	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.