MMsINC Database Search


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

MMsINC code: MMs00966475

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

O=C1N(C(Nc2cccc(C)c2C)c2c1cccc2)c1ncc(cc1)C

InChI:

InChI=1/C22H21N3O/c1-14-11-12-20(23-13-14)25-21(17-8-4-5-9-18(17)22(25)26)24-19-10-6-7-15(2)16(19)3/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)=103.762 kcal/mol

Physical Properties
Molecular Weight: 343.43 g/mol	logS: -4.69079	SlogP: 4.87346	Reactive groups: 0

Topological Properties
Globularity: 0.165269	Sterimol/B1: 2.19533	Sterimol/B2: 3.9689	Sterimol/B3: 4.77465
Sterimol/B4: 10.1664	Sterimol/L: 14.2106

Surface and Volume Properties
Accessible surface: 596.903	Positive charged surface: 366.852	Negative charged surface: 230.051	Volume: 343.75
Hydrophobic surface: 540.751	Hydrophilic surface: 56.152

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.