MMsINC Database Search


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

MMsINC code: MMs00330331

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O(CCn1c2c(nc1CCNC(=O)C)cccc2)c1ccccc1C

InChI:

InChI=1/C20H23N3O2/c1-15-7-3-6-10-19(15)25-14-13-23-18-9-5-4-8-17(18)22-20(23)11-12-21-16(2)24/h3-10H,11-14H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0779 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -3.75056	SlogP: 3.36869	Reactive groups: 0

Topological Properties
Globularity: 0.161145	Sterimol/B1: 1.99194	Sterimol/B2: 3.06449	Sterimol/B3: 6.71511
Sterimol/B4: 10.173	Sterimol/L: 15.0448

Surface and Volume Properties
Accessible surface: 633.569	Positive charged surface: 400.827	Negative charged surface: 232.742	Volume: 340.5
Hydrophobic surface: 554.338	Hydrophilic surface: 79.231

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.