MMsINC Database Search


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

MMsINC code: MMs01818470

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O(C)c1cccc(-c2nc(NCCCC)c3c(n2)cccc3)c1O

InChI:

InChI=1/C19H21N3O2/c1-3-4-12-20-18-13-8-5-6-10-15(13)21-19(22-18)14-9-7-11-16(24-2)17(14)23/h5-11,23H,3-4,12H2,1-2H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9985 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -5.66043	SlogP: 4.223	Reactive groups: 0

Topological Properties
Globularity: 0.012252	Sterimol/B1: 2.37508	Sterimol/B2: 2.43893	Sterimol/B3: 2.55232
Sterimol/B4: 10.3819	Sterimol/L: 17.3658

Surface and Volume Properties
Accessible surface: 604.291	Positive charged surface: 416.691	Negative charged surface: 176.222	Volume: 322.875
Hydrophobic surface: 495.515	Hydrophilic surface: 108.776

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.