MMsINC Database Search


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MMsINC code: MMs02709404

Type: Neutral
Formula: C₂₀H₁₉NO₂

SMILES:

O(C(=O)c1c(c2cc(ccc2nc1C)C)-c1ccccc1)CC

InChI:

InChI=1/C20H19NO2/c1-4-23-20(22)18-14(3)21-17-11-10-13(2)12-16(17)19(18)15-8-6-5-7-9-15/h5-12H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4446 kcal/mol

Physical Properties
Molecular Weight: 305.377 g/mol	logS: -5.89605	SlogP: 4.69534	Reactive groups: 0

Topological Properties
Globularity: 0.108866	Sterimol/B1: 2.08608	Sterimol/B2: 5.41498	Sterimol/B3: 5.86201
Sterimol/B4: 6.57931	Sterimol/L: 15.0505

Surface and Volume Properties
Accessible surface: 565.204	Positive charged surface: 352.435	Negative charged surface: 207.224	Volume: 309.875
Hydrophobic surface: 502.385	Hydrophilic surface: 62.819

Pharmacophoric Properties
Hydrogen bond donors: 0	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.