MMsINC Database Search


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

MMsINC code: MMs01285646

Type: Neutral
Formula: C₂₂H₃₁N₃O₂

SMILES:

O(CC(O)CN1CCN(CC1)c1ncccc1)c1cc(ccc1C(C)C)C

InChI:

InChI=1/C22H31N3O2/c1-17(2)20-8-7-18(3)14-21(20)27-16-19(26)15-24-10-12-25(13-11-24)22-6-4-5-9-23-22/h4-9,14,17,19,26H,10-13,15-16H2,1-3H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.004 kcal/mol

Physical Properties
Molecular Weight: 369.509 g/mol	logS: -3.71915	SlogP: 3.07532	Reactive groups: 0

Topological Properties
Globularity: 0.0334241	Sterimol/B1: 2.1051	Sterimol/B2: 2.86763	Sterimol/B3: 4.33865
Sterimol/B4: 8.9164	Sterimol/L: 20.1376

Surface and Volume Properties
Accessible surface: 699.143	Positive charged surface: 519.2	Negative charged surface: 179.943	Volume: 385.75
Hydrophobic surface: 595.745	Hydrophilic surface: 103.398

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

MMs01285647
ENAMINE-ZINC02686765