MMsINC Database Search


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

MMsINC code: MMs01080906

Type: Neutral
Formula: C₂₄H₂₁N₃O

SMILES:

O(C(C)C)c1ccc(cc1)Cn1c2c(c3nc4c(nc13)cccc4)cccc2

InChI:

InChI=1/C24H21N3O/c1-16(2)28-18-13-11-17(12-14-18)15-27-22-10-6-3-7-19(22)23-24(27)26-21-9-5-4-8-20(21)25-23/h3-14,16H,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.951 kcal/mol

Physical Properties
Molecular Weight: 367.452 g/mol	logS: -6.86579	SlogP: 5.8396	Reactive groups: 0

Topological Properties
Globularity: 0.103203	Sterimol/B1: 2.30093	Sterimol/B2: 4.38271	Sterimol/B3: 6.26844
Sterimol/B4: 8.42618	Sterimol/L: 16.6349

Surface and Volume Properties
Accessible surface: 639.522	Positive charged surface: 386.604	Negative charged surface: 247.992	Volume: 367.25
Hydrophobic surface: 547.948	Hydrophilic surface: 91.574

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.