MMsINC Database Search


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

MMsINC code: MMs03243977

Type: Neutral
Formula: C₂₃H₂₃N₃

SMILES:

n1nn(c2c1cccc2)C(CC(c1ccccc1)c1ccccc1)CC

InChI:

InChI=1/C23H23N3/c1-2-20(26-23-16-10-9-15-22(23)24-25-26)17-21(18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-16,20-21H,2,17H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5619 kcal/mol

Physical Properties
Molecular Weight: 341.458 g/mol	logS: -5.25325	SlogP: 5.7001	Reactive groups: 0

Topological Properties
Globularity: 0.402115	Sterimol/B1: 2.53943	Sterimol/B2: 5.32751	Sterimol/B3: 5.47255
Sterimol/B4: 7.79323	Sterimol/L: 14.1991

Surface and Volume Properties
Accessible surface: 598.704	Positive charged surface: 332.893	Negative charged surface: 265.811	Volume: 359.625
Hydrophobic surface: 531.947	Hydrophilic surface: 66.757

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.