MMsINC Database Search


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

MMsINC code: MMs01178177

Type: Neutral
Formula: C₂₃H₂₇N₃O

SMILES:

O=C(N(CC1CCCCC1)Cc1cccnc1)c1n(c2c(c1)cccc2)C

InChI:

InChI=1/C23H27N3O/c1-25-21-12-6-5-11-20(21)14-22(25)23(27)26(16-18-8-3-2-4-9-18)17-19-10-7-13-24-15-19/h5-7,10-15,18H,2-4,8-9,16-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.583 kcal/mol

Physical Properties
Molecular Weight: 361.489 g/mol	logS: -4.44598	SlogP: 5.4216	Reactive groups: 0

Topological Properties
Globularity: 0.133796	Sterimol/B1: 2.19683	Sterimol/B2: 2.46445	Sterimol/B3: 5.75944
Sterimol/B4: 10.3721	Sterimol/L: 15.8147

Surface and Volume Properties
Accessible surface: 628.858	Positive charged surface: 443.328	Negative charged surface: 180.044	Volume: 368.875
Hydrophobic surface: 588.049	Hydrophilic surface: 40.809

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.