MMsINC Database Search


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MMsINC code: MMs00246675

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O1c2c(N(CC(=O)N3CCCc4c3cccc4)C(=O)C1C)cccc2

InChI:

InChI=1/C20H20N2O3/c1-14-20(24)22(17-10-4-5-11-18(17)25-14)13-19(23)21-12-6-8-15-7-2-3-9-16(15)21/h2-5,7,9-11,14H,6,8,12-13H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.672 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.28349	SlogP: 2.77987	Reactive groups: 0

Topological Properties
Globularity: 0.176952	Sterimol/B1: 2.43576	Sterimol/B2: 3.95371	Sterimol/B3: 5.46767
Sterimol/B4: 8.13734	Sterimol/L: 14.7533

Surface and Volume Properties
Accessible surface: 570.135	Positive charged surface: 360.187	Negative charged surface: 209.948	Volume: 320.25
Hydrophobic surface: 496.738	Hydrophilic surface: 73.397

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.