MMsINC Database Search


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

MMsINC code: MMs01194368

Type: Neutral
Formula: C₂₂H₃₁N₃O

SMILES:

O=C(N(Cc1nccn1Cc1ccccc1C)C1CCCCC1)C(C)C

InChI:

InChI=1/C22H31N3O/c1-17(2)22(26)25(20-11-5-4-6-12-20)16-21-23-13-14-24(21)15-19-10-8-7-9-18(19)3/h7-10,13-14,17,20H,4-6,11-12,15-16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0335 kcal/mol

Physical Properties
Molecular Weight: 353.51 g/mol	logS: -3.87893	SlogP: 5.08992	Reactive groups: 0

Topological Properties
Globularity: 0.253834	Sterimol/B1: 3.94177	Sterimol/B2: 4.98379	Sterimol/B3: 6.47285
Sterimol/B4: 6.89719	Sterimol/L: 14.0326

Surface and Volume Properties
Accessible surface: 617.027	Positive charged surface: 432.197	Negative charged surface: 184.83	Volume: 376.875
Hydrophobic surface: 547.36	Hydrophilic surface: 69.667

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.