MMsINC Database Search


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MMsINC code: MMs02088348

Type: Neutral
Formula: C₂₁H₂₁N₃O₃

SMILES:

O(CC)c1ccc(cc1)CC(=O)Nc1cc(ccc1)-c1nnc(OC)cc1

InChI:

InChI=1/C21H21N3O3/c1-3-27-18-9-7-15(8-10-18)13-20(25)22-17-6-4-5-16(14-17)19-11-12-21(26-2)24-23-19/h4-12,14H,3,13H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.526 kcal/mol

Physical Properties
Molecular Weight: 363.417 g/mol	logS: -5.28543	SlogP: 3.73207	Reactive groups: 0

Topological Properties
Globularity: 0.057907	Sterimol/B1: 2.39338	Sterimol/B2: 5.11135	Sterimol/B3: 5.16133
Sterimol/B4: 8.76651	Sterimol/L: 17.3944

Surface and Volume Properties
Accessible surface: 676.746	Positive charged surface: 442.914	Negative charged surface: 228.27	Volume: 354
Hydrophobic surface: 556.029	Hydrophilic surface: 120.717

Pharmacophoric Properties
Hydrogen bond donors: 1	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.