MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00966511

Type: Neutral
Formula: C₂₂H₂₁N₃O₃

SMILES:

O(C)c1cc(NC2N(C(=O)c3c2cccc3)c2ncc(cc2)C)ccc1OC

InChI:

InChI=1/C22H21N3O3/c1-14-8-11-20(23-13-14)25-21(16-6-4-5-7-17(16)22(25)26)24-15-9-10-18(27-2)19(12-15)28-3/h4-13,21,24H,1-3H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.669 kcal/mol

Physical Properties
Molecular Weight: 375.428 g/mol	logS: -4.15716	SlogP: 4.27382	Reactive groups: 0

Topological Properties
Globularity: 0.16221	Sterimol/B1: 2.14609	Sterimol/B2: 3.74144	Sterimol/B3: 5.58213
Sterimol/B4: 10.7384	Sterimol/L: 16.2289

Surface and Volume Properties
Accessible surface: 642.414	Positive charged surface: 444.16	Negative charged surface: 198.253	Volume: 363.5
Hydrophobic surface: 561.567	Hydrophilic surface: 80.847

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.