MMsINC Database Search


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

MMsINC code: MMs01176026

Type: Neutral
Formula: C₂₀H₂₀N₂O

SMILES:

O=C(N(C(C)c1ccccc1)Cc1c2c(ncc1)cccc2)C

InChI:

InChI=1/C20H20N2O/c1-15(17-8-4-3-5-9-17)22(16(2)23)14-18-12-13-21-20-11-7-6-10-19(18)20/h3-13,15H,14H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.114 kcal/mol

Physical Properties
Molecular Weight: 304.393 g/mol	logS: -4.11603	SlogP: 4.7064	Reactive groups: 0

Topological Properties
Globularity: 0.28946	Sterimol/B1: 2.07243	Sterimol/B2: 4.08833	Sterimol/B3: 5.42866
Sterimol/B4: 6.38685	Sterimol/L: 13.6741

Surface and Volume Properties
Accessible surface: 504.875	Positive charged surface: 311.807	Negative charged surface: 189.952	Volume: 308.25
Hydrophobic surface: 438.367	Hydrophilic surface: 66.508

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.