MMsINC Database Search


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MMsINC code: MMs01131604

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

O(CC)c1ccc(cc1)-c1c2c(cncc2)c(cc1)CNC(=O)C

InChI:

InChI=1/C20H20N2O2/c1-3-24-17-7-4-15(5-8-17)18-9-6-16(12-22-14(2)23)20-13-21-11-10-19(18)20/h4-11,13H,3,12H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9278 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -4.96208	SlogP: 4.203	Reactive groups: 0

Topological Properties
Globularity: 0.059511	Sterimol/B1: 3.3268	Sterimol/B2: 4.28461	Sterimol/B3: 4.55327
Sterimol/B4: 4.91953	Sterimol/L: 18.957

Surface and Volume Properties
Accessible surface: 600.468	Positive charged surface: 389.722	Negative charged surface: 197.232	Volume: 321
Hydrophobic surface: 494.857	Hydrophilic surface: 105.611

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

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Ions/Tautomers related molecules: no related molecules available.