MMsINC Database Search


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

MMsINC code: MMs00975663

Type: Neutral
Formula: C₂₇H₂₅N₃O

SMILES:

O(CC)c1cc2c3n(nc(c3cnc2cc1)-c1cc(C)c(cc1)C)-c1ccc(cc1)C

InChI:

InChI=1/C27H25N3O/c1-5-31-22-12-13-25-23(15-22)27-24(16-28-25)26(20-9-8-18(3)19(4)14-20)29-30(27)21-10-6-17(2)7-11-21/h6-16H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.46 kcal/mol

Physical Properties
Molecular Weight: 407.517 g/mol	logS: -8.16854	SlogP: 6.56466	Reactive groups: 0

Topological Properties
Globularity: 0.0281064	Sterimol/B1: 3.18779	Sterimol/B2: 3.67745	Sterimol/B3: 4.81372
Sterimol/B4: 8.33862	Sterimol/L: 19.4294

Surface and Volume Properties
Accessible surface: 711.366	Positive charged surface: 443.647	Negative charged surface: 258.162	Volume: 411.25
Hydrophobic surface: 646.373	Hydrophilic surface: 64.993

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.