MMsINC Database Search


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MMsINC code: MMs00888454

Type: Neutral
Formula: C₂₀H₁₈N₂O₂

SMILES:

O=C1N(C)C(=O)CC1c1c2c(n(c1)Cc1ccccc1)cccc2

InChI:

InChI=1/C20H18N2O2/c1-21-19(23)11-16(20(21)24)17-13-22(12-14-7-3-2-4-8-14)18-10-6-5-9-15(17)18/h2-10,13,16H,11-12H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6646 kcal/mol

Physical Properties
Molecular Weight: 318.376 g/mol	logS: -3.73093	SlogP: 3.4283	Reactive groups: 0

Topological Properties
Globularity: 0.130342	Sterimol/B1: 2.95143	Sterimol/B2: 4.14004	Sterimol/B3: 5.02563
Sterimol/B4: 7.99614	Sterimol/L: 14.5457

Surface and Volume Properties
Accessible surface: 559.076	Positive charged surface: 329.496	Negative charged surface: 225.03	Volume: 315.875
Hydrophobic surface: 465.732	Hydrophilic surface: 93.344

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.