MMsINC Database Search


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

MMsINC code: MMs01193426

Type: Neutral
Formula: C₂₅H₃₅N₃O₂

SMILES:

O=C(N(Cc1cc(NC(=O)C(C)C)ccc1N(C)C)CC(C)C)c1cc(ccc1)C

InChI:

InChI=1/C25H35N3O2/c1-17(2)15-28(25(30)20-10-8-9-19(5)13-20)16-21-14-22(26-24(29)18(3)4)11-12-23(21)27(6)7/h8-14,17-18H,15-16H2,1-7H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.324 kcal/mol

Physical Properties
Molecular Weight: 409.574 g/mol	logS: -4.93799	SlogP: 5.22032	Reactive groups: 0

Topological Properties
Globularity: 0.335855	Sterimol/B1: 2.19772	Sterimol/B2: 3.48729	Sterimol/B3: 8.99795
Sterimol/B4: 9.20019	Sterimol/L: 17.2407

Surface and Volume Properties
Accessible surface: 722.529	Positive charged surface: 507.364	Negative charged surface: 215.166	Volume: 432.25
Hydrophobic surface: 586.397	Hydrophilic surface: 136.132

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.