MMsINC Database Search


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MMsINC code: MMs03162003

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

O(C(=O)c1ccc(Nc2nc3c(cccc3C)c(c2)C)cc1)CC

InChI:

InChI=1/C20H20N2O2/c1-4-24-20(23)15-8-10-16(11-9-15)21-18-12-14(3)17-7-5-6-13(2)19(17)22-18/h5-12H,4H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5499 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -5.24833	SlogP: 4.77194	Reactive groups: 0

Topological Properties
Globularity: 0.0272793	Sterimol/B1: 2.54378	Sterimol/B2: 3.6082	Sterimol/B3: 3.70878
Sterimol/B4: 7.18216	Sterimol/L: 16.9712

Surface and Volume Properties
Accessible surface: 588.38	Positive charged surface: 367.326	Negative charged surface: 215.913	Volume: 322.875
Hydrophobic surface: 492.551	Hydrophilic surface: 95.829

Pharmacophoric Properties
Hydrogen bond donors: 1	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.