MMsINC Database Search


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

MMsINC code: MMs00961923

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

O=C1N(C(Nc2cc(ccc2C)C)c2c1cccc2)c1nccc(c1)C

InChI:

InChI=1/C22H21N3O/c1-14-8-9-16(3)19(12-14)24-21-17-6-4-5-7-18(17)22(26)25(21)20-13-15(2)10-11-23-20/h4-13,21,24H,1-3H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0569 kcal/mol

Physical Properties
Molecular Weight: 343.43 g/mol	logS: -5.00424	SlogP: 4.87346	Reactive groups: 0

Topological Properties
Globularity: 0.237504	Sterimol/B1: 2.09237	Sterimol/B2: 2.47853	Sterimol/B3: 7.43261
Sterimol/B4: 8.97453	Sterimol/L: 13.9332

Surface and Volume Properties
Accessible surface: 586.958	Positive charged surface: 362.81	Negative charged surface: 224.148	Volume: 344.875
Hydrophobic surface: 529.052	Hydrophilic surface: 57.906

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.