MMsINC Database Search


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

MMsINC code: MMs00129377

Type: Neutral
Formula: C₂₀H₂₃N₃O

SMILES:

Oc1ccccc1-c1nc2n(C=C(C=C2)C)c1NC1CCCCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=187.255 kcal/mol

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

Topological Properties
Globularity: 0.0536243	Sterimol/B1: 3.11867	Sterimol/B2: 3.44027	Sterimol/B3: 3.54341
Sterimol/B4: 7.9793	Sterimol/L: 14.2634

Surface and Volume Properties
Accessible surface: 553.591	Positive charged surface: 361.538	Negative charged surface: 192.053	Volume: 321.5
Hydrophobic surface: 500.298	Hydrophilic surface: 53.293

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.