MMsINC Database Search


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MMsINC code: MMs00906230

Type: Neutral
Formula: C₂₀H₂₀N₂O

SMILES:

O=C(NCCCC)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C20H20N2O/c1-2-3-13-21-20(23)17-14-19(15-9-5-4-6-10-15)22-18-12-8-7-11-16(17)18/h4-12,14H,2-3,13H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3686 kcal/mol

Physical Properties
Molecular Weight: 304.393 g/mol	logS: -5.55893	SlogP: 4.4317	Reactive groups: 0

Topological Properties
Globularity: 0.0107127	Sterimol/B1: 2.42697	Sterimol/B2: 2.59949	Sterimol/B3: 5.70708
Sterimol/B4: 8.33788	Sterimol/L: 16.0285

Surface and Volume Properties
Accessible surface: 588.423	Positive charged surface: 356.515	Negative charged surface: 220.796	Volume: 315.25
Hydrophobic surface: 510.466	Hydrophilic surface: 77.957

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.