MMsINC Database Search


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

MMsINC code: MMs01135812

Type: Neutral
Formula: C₂₅H₂₇N₃O₂

SMILES:

O(C)c1ccc(OC)cc1-c1nc2n(c1Nc1c(cccc1C)C)C(=CC(=C2)C)C

InChI:

InChI=1/C25H27N3O2/c1-15-12-18(4)28-22(13-15)26-24(20-14-19(29-5)10-11-21(20)30-6)25(28)27-23-16(2)8-7-9-17(23)3/h7-14,27H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=213.942 kcal/mol

Physical Properties
Molecular Weight: 401.51 g/mol	logS: -6.00074	SlogP: 6.20544	Reactive groups: 0

Topological Properties
Globularity: 0.123639	Sterimol/B1: 2.54174	Sterimol/B2: 5.69065	Sterimol/B3: 6.2074
Sterimol/B4: 7.02204	Sterimol/L: 14.367

Surface and Volume Properties
Accessible surface: 663.338	Positive charged surface: 457.58	Negative charged surface: 205.758	Volume: 398.75
Hydrophobic surface: 643.046	Hydrophilic surface: 20.292

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.