MMsINC Database Search


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

MMsINC code: MMs01059991

Type: Neutral
Formula: C₂₅H₃₁N₃O

SMILES:

O=C(N1CCN(CC1)c1cccc(C)c1C)c1cc2c(n(CC)c(C)c2C)cc1

InChI:

InChI=1/C25H31N3O/c1-6-28-20(5)19(4)22-16-21(10-11-24(22)28)25(29)27-14-12-26(13-15-27)23-9-7-8-17(2)18(23)3/h7-11,16H,6,12-15H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.589 kcal/mol

Physical Properties
Molecular Weight: 389.543 g/mol	logS: -4.91498	SlogP: 5.12368	Reactive groups: 0

Topological Properties
Globularity: 0.0908465	Sterimol/B1: 2.3818	Sterimol/B2: 3.79248	Sterimol/B3: 5.35852
Sterimol/B4: 7.48285	Sterimol/L: 18.9929

Surface and Volume Properties
Accessible surface: 687.017	Positive charged surface: 460.437	Negative charged surface: 220.738	Volume: 410.875
Hydrophobic surface: 617.252	Hydrophilic surface: 69.765

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.