MMsINC Database Search


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

MMsINC code: MMs02001931

Type: Neutral
Formula: C₂₀H₂₃N₃O

SMILES:

O=C(NCc1nc2c(n1CCCC)cccc2)c1cc(ccc1)C

InChI:

InChI=1/C20H23N3O/c1-3-4-12-23-18-11-6-5-10-17(18)22-19(23)14-21-20(24)16-9-7-8-15(2)13-16/h5-11,13H,3-4,12,14H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1301 kcal/mol

Physical Properties
Molecular Weight: 321.424 g/mol	logS: -4.96256	SlogP: 4.60762	Reactive groups: 0

Topological Properties
Globularity: 0.112381	Sterimol/B1: 2.50838	Sterimol/B2: 3.98243	Sterimol/B3: 4.72528
Sterimol/B4: 9.29318	Sterimol/L: 16.9711

Surface and Volume Properties
Accessible surface: 610.998	Positive charged surface: 378.18	Negative charged surface: 232.818	Volume: 334.625
Hydrophobic surface: 517.694	Hydrophilic surface: 93.304

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.