MMsINC Database Search


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

MMsINC code: MMs01172086

Type: Neutral
Formula: C₂₃H₂₇N₃O₃

SMILES:

O(C)c1cc(OC)ccc1-c1nn(c(c1)C(=O)NC(C(C)C)C)-c1ccccc1

InChI:

InChI=1/C23H27N3O3/c1-15(2)16(3)24-23(27)21-14-20(25-26(21)17-9-7-6-8-10-17)19-12-11-18(28-4)13-22(19)29-5/h6-16H,1-5H3,(H,24,27)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.103 kcal/mol

Physical Properties
Molecular Weight: 393.487 g/mol	logS: -5.39174	SlogP: 4.3308	Reactive groups: 0

Topological Properties
Globularity: 0.0495332	Sterimol/B1: 2.17848	Sterimol/B2: 2.63447	Sterimol/B3: 5.40734
Sterimol/B4: 10.8039	Sterimol/L: 16.888

Surface and Volume Properties
Accessible surface: 700.767	Positive charged surface: 478.1	Negative charged surface: 222.667	Volume: 396.75
Hydrophobic surface: 591.075	Hydrophilic surface: 109.692

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.