MMsINC Database Search


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

MMsINC code: MMs01171736

Type: Neutral
Formula: C₂₃H₃₂N₄O₃

SMILES:

O(CCN(Cc1n(ccc1)C)C(=O)CN(CC=C)C(=O)Nc1ccccc1CC)C

InChI:

InChI=1/C23H32N4O3/c1-5-13-27(23(29)24-21-12-8-7-10-19(21)6-2)18-22(28)26(15-16-30-4)17-20-11-9-14-25(20)3/h5,7-12,14H,1,6,13,15-18H2,2-4H3,(H,24,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.62 kcal/mol

Physical Properties
Molecular Weight: 412.534 g/mol	logS: -2.96139	SlogP: 3.90817	Reactive groups: 0

Topological Properties
Globularity: 0.125772	Sterimol/B1: 3.60003	Sterimol/B2: 3.87644	Sterimol/B3: 5.64394
Sterimol/B4: 8.21227	Sterimol/L: 16.6224

Surface and Volume Properties
Accessible surface: 720.796	Positive charged surface: 497.715	Negative charged surface: 223.08	Volume: 423.625
Hydrophobic surface: 588.011	Hydrophilic surface: 132.785

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.