MMsINC Database Search


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MMsINC code: MMs02944395

Type: Neutral
Formula: C₂₁H₂₁N₃O₃

SMILES:

O(C)c1cc(OC)ccc1NC(=O)Nc1ccc(cc1)Cc1ccncc1

InChI:

InChI=1/C21H21N3O3/c1-26-18-7-8-19(20(14-18)27-2)24-21(25)23-17-5-3-15(4-6-17)13-16-9-11-22-12-10-16/h3-12,14H,13H2,1-2H3,(H2,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.883 kcal/mol

Physical Properties
Molecular Weight: 363.417 g/mol	logS: -4.21105	SlogP: 4.33357	Reactive groups: 0

Topological Properties
Globularity: 0.0537935	Sterimol/B1: 1.97119	Sterimol/B2: 4.14861	Sterimol/B3: 4.75168
Sterimol/B4: 8.65389	Sterimol/L: 19.1743

Surface and Volume Properties
Accessible surface: 650.911	Positive charged surface: 489.039	Negative charged surface: 161.872	Volume: 352.375
Hydrophobic surface: 563.831	Hydrophilic surface: 87.08

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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.