MMsINC Database Search


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

MMsINC code: MMs00674917

Type: Neutral
Formula: C₂₅H₃₁N₃O₃

SMILES:

O(C)c1ccccc1N1CCN(CC1)C(=O)C1CCN(CC1)C(=O)c1ccccc1C

InChI:

InChI=1/C25H31N3O3/c1-19-7-3-4-8-21(19)25(30)27-13-11-20(12-14-27)24(29)28-17-15-26(16-18-28)22-9-5-6-10-23(22)31-2/h3-10,20H,11-18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.65 kcal/mol

Physical Properties
Molecular Weight: 421.541 g/mol	logS: -4.19535	SlogP: 3.20462	Reactive groups: 0

Topological Properties
Globularity: 0.0508876	Sterimol/B1: 2.95889	Sterimol/B2: 3.7422	Sterimol/B3: 4.49277
Sterimol/B4: 6.80926	Sterimol/L: 20.5731

Surface and Volume Properties
Accessible surface: 717.565	Positive charged surface: 517.121	Negative charged surface: 200.444	Volume: 422
Hydrophobic surface: 652.87	Hydrophilic surface: 64.695

Pharmacophoric Properties
Hydrogen bond donors: 0	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.