MMsINC Database Search


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

MMsINC code: MMs00132350

Type: Neutral
Formula: C₂₀H₂₃N₃O

SMILES:

Oc1ccccc1-c1nc2n(C=CC=C2C)c1NC1CCCCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=185.647 kcal/mol

Physical Properties
Molecular Weight: 321.424 g/mol	logS: -4.24476	SlogP: 4.8879	Reactive groups: 0

Topological Properties
Globularity: 0.0571382	Sterimol/B1: 2.52712	Sterimol/B2: 3.20353	Sterimol/B3: 3.35914
Sterimol/B4: 10.3999	Sterimol/L: 14.6509

Surface and Volume Properties
Accessible surface: 560.351	Positive charged surface: 372.227	Negative charged surface: 188.124	Volume: 322.875
Hydrophobic surface: 514.506	Hydrophilic surface: 45.845

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.