MMsINC Database Search


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

MMsINC code: MMs03102505

Type: Neutral
Formula: C₁₈H₂₁N₃O

SMILES:

O=C(N1CCCC1)c1ccc(nc1)NCCc1ccccc1

InChI:

InChI=1/C18H21N3O/c22-18(21-12-4-5-13-21)16-8-9-17(20-14-16)19-11-10-15-6-2-1-3-7-15/h1-3,6-9,14H,4-5,10-13H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.413 kcal/mol

Physical Properties
Molecular Weight: 295.386 g/mol	logS: -2.65635	SlogP: 2.97217	Reactive groups: 0

Topological Properties
Globularity: 0.0426813	Sterimol/B1: 2.5986	Sterimol/B2: 3.49929	Sterimol/B3: 3.96074
Sterimol/B4: 6.98522	Sterimol/L: 17.3441

Surface and Volume Properties
Accessible surface: 578.815	Positive charged surface: 398.007	Negative charged surface: 180.807	Volume: 299.625
Hydrophobic surface: 493.329	Hydrophilic surface: 85.486

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.