MMsINC Database Search


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

MMsINC code: MMs00832604

Type: Neutral
Formula: C₂₀H₂₃N₃O

SMILES:

Oc1c(cccc1CNc1nc2c(n1C(C)C)cccc2)CC=C

InChI:

InChI=1/C20H23N3O/c1-4-8-15-9-7-10-16(19(15)24)13-21-20-22-17-11-5-6-12-18(17)23(20)14(2)3/h4-7,9-12,14,24H,1,8,13H2,2-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7838 kcal/mol

Physical Properties
Molecular Weight: 321.424 g/mol	logS: -5.31532	SlogP: 5.02527	Reactive groups: 0

Topological Properties
Globularity: 0.113718	Sterimol/B1: 2.38745	Sterimol/B2: 3.06046	Sterimol/B3: 6.48842
Sterimol/B4: 7.0573	Sterimol/L: 17.6583

Surface and Volume Properties
Accessible surface: 610.73	Positive charged surface: 377.408	Negative charged surface: 233.323	Volume: 335.125
Hydrophobic surface: 464.972	Hydrophilic surface: 145.758

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.