MMsINC Database Search


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MMsINC code: MMs03651849

Type: Neutral
Formula: C₂₁H₂₁N₂O₃+

SMILES:

O(C)c1cc(ccc1OC)-c1nc[n+](cc1)CC(=O)c1ccc(cc1)C

InChI:

InChI=1/C21H21N2O3/c1-15-4-6-16(7-5-15)19(24)13-23-11-10-18(22-14-23)17-8-9-20(25-2)21(12-17)26-3/h4-12,14H,13H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.334 kcal/mol

Physical Properties
Molecular Weight: 349.41 g/mol	logS: -5.22647	SlogP: 3.51102	Reactive groups: 0

Topological Properties
Globularity: 0.0321895	Sterimol/B1: 3.56731	Sterimol/B2: 3.71667	Sterimol/B3: 4.06003
Sterimol/B4: 5.57563	Sterimol/L: 21.2884

Surface and Volume Properties
Accessible surface: 643.738	Positive charged surface: 448.065	Negative charged surface: 190.266	Volume: 347.25
Hydrophobic surface: 548.695	Hydrophilic surface: 95.043

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.