MMsINC Database Search


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

MMsINC code: MMs02887860

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

Oc1nc2c(cc1CN(Cc1cccnc1)C(=O)CC(C)C)cc(cc2)C

InChI:

InChI=1/C22H25N3O2/c1-15(2)9-21(26)25(13-17-5-4-8-23-12-17)14-19-11-18-10-16(3)6-7-20(18)24-22(19)27/h4-8,10-12,15H,9,13-14H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9422 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -4.18612	SlogP: 4.75152	Reactive groups: 0

Topological Properties
Globularity: 0.193758	Sterimol/B1: 2.19733	Sterimol/B2: 4.99474	Sterimol/B3: 7.18679
Sterimol/B4: 7.70705	Sterimol/L: 16.1494

Surface and Volume Properties
Accessible surface: 646.645	Positive charged surface: 427.161	Negative charged surface: 214.753	Volume: 367.875
Hydrophobic surface: 491.887	Hydrophilic surface: 154.758

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.