MMsINC Database Search


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

MMsINC code: MMs02061114

Type: Neutral
Formula: C₂₃H₃₁N₅O₃

SMILES:

O(CC)c1cc(ccc1OCC)C(=O)N1CCN(CC1)c1nnc(N2CCCC2)cc1

InChI:

InChI=1/C23H31N5O3/c1-3-30-19-8-7-18(17-20(19)31-4-2)23(29)28-15-13-27(14-16-28)22-10-9-21(24-25-22)26-11-5-6-12-26/h7-10,17H,3-6,11-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=224.191 kcal/mol

Physical Properties
Molecular Weight: 425.533 g/mol	logS: -3.88778	SlogP: 2.8366	Reactive groups: 0

Topological Properties
Globularity: 0.130805	Sterimol/B1: 2.31093	Sterimol/B2: 2.56053	Sterimol/B3: 8.44793
Sterimol/B4: 8.50906	Sterimol/L: 19.948

Surface and Volume Properties
Accessible surface: 764.181	Positive charged surface: 577.984	Negative charged surface: 186.197	Volume: 416.375
Hydrophobic surface: 604.957	Hydrophilic surface: 159.224

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.