MMsINC Database Search


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

MMsINC code: MMs00312010

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O1c2c(OC1)cc1NC(=O)C(=Cc1c2)CNCCc1ccccc1C

InChI:

InChI=1/C20H20N2O3/c1-13-4-2-3-5-14(13)6-7-21-11-16-8-15-9-18-19(25-12-24-18)10-17(15)22-20(16)23/h2-5,8-10,21H,6-7,11-12H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6287 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.25011	SlogP: 2.89149	Reactive groups: 0

Topological Properties
Globularity: 0.0229718	Sterimol/B1: 2.35437	Sterimol/B2: 2.76969	Sterimol/B3: 3.5391
Sterimol/B4: 7.05266	Sterimol/L: 19.9979

Surface and Volume Properties
Accessible surface: 605.03	Positive charged surface: 384.17	Negative charged surface: 220.861	Volume: 324.5
Hydrophobic surface: 466.05	Hydrophilic surface: 138.98

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00312011
ASINEX-ZINC04160533