MMsINC Database Search


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

MMsINC code: MMs01526126

Type: Neutral
Formula: C₂₁H₂₃N₃O

SMILES:

O=C(N1CCN(CC1)c1ccccc1)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H23N3O/c25-21(11-10-17-16-22-20-9-5-4-8-19(17)20)24-14-12-23(13-15-24)18-6-2-1-3-7-18/h1-9,16,22H,10-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.979 kcal/mol

Physical Properties
Molecular Weight: 333.435 g/mol	logS: -3.5289	SlogP: 3.44927	Reactive groups: 0

Topological Properties
Globularity: 0.0747453	Sterimol/B1: 3.22039	Sterimol/B2: 4.18275	Sterimol/B3: 4.81755
Sterimol/B4: 5.96994	Sterimol/L: 18.7753

Surface and Volume Properties
Accessible surface: 612.832	Positive charged surface: 397.023	Negative charged surface: 211.258	Volume: 341.25
Hydrophobic surface: 524.283	Hydrophilic surface: 88.549

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.