MMsINC Database Search


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

MMsINC code: MMs00180491

Type: Neutral
Formula: C₂₃H₂₆N₄O₂

SMILES:

O=C(Nc1ncc(n1C)-c1ccc(cc1)C)CCC(=O)N(Cc1ccccc1)C

InChI:

InChI=1/C23H26N4O2/c1-17-9-11-19(12-10-17)20-15-24-23(27(20)3)25-21(28)13-14-22(29)26(2)16-18-7-5-4-6-8-18/h4-12,15H,13-14,16H2,1-3H3,(H,24,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0159 kcal/mol

Physical Properties
Molecular Weight: 390.487 g/mol	logS: -5.15436	SlogP: 4.39842	Reactive groups: 0

Topological Properties
Globularity: 0.0288151	Sterimol/B1: 3.55616	Sterimol/B2: 4.15221	Sterimol/B3: 4.57401
Sterimol/B4: 5.05333	Sterimol/L: 22.5217

Surface and Volume Properties
Accessible surface: 710.839	Positive charged surface: 491.4	Negative charged surface: 219.439	Volume: 393.875
Hydrophobic surface: 611.413	Hydrophilic surface: 99.426

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.