MMsINC Database Search


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MMsINC code: MMs00928638

Type: Neutral
Formula: C₂₀H₁₈N₂O₂

SMILES:

O(C(=O)c1ccc(N2CCc3cc4c(nc23)cc(cc4)C)cc1)C

InChI:

InChI=1/C20H18N2O2/c1-13-3-4-15-12-16-9-10-22(19(16)21-18(15)11-13)17-7-5-14(6-8-17)20(23)24-2/h3-8,11-12H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7118 kcal/mol

Physical Properties
Molecular Weight: 318.376 g/mol	logS: -5.07547	SlogP: 4.02399	Reactive groups: 0

Topological Properties
Globularity: 0.00883733	Sterimol/B1: 2.07337	Sterimol/B2: 2.38385	Sterimol/B3: 2.51214
Sterimol/B4: 9.15933	Sterimol/L: 17.6392

Surface and Volume Properties
Accessible surface: 574.604	Positive charged surface: 374.792	Negative charged surface: 194.502	Volume: 311.375
Hydrophobic surface: 509.206	Hydrophilic surface: 65.398

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.