MMsINC Database Search


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MMsINC code: MMs01894017

Type: Neutral
Formula: C₂₁H₁₉NO₂

SMILES:

O1C2=CC(=O)c3c(C2=Cc2c1cc(N(CC)CC)cc2)cccc3

InChI:

InChI=1/C21H19NO2/c1-3-22(4-2)15-10-9-14-11-18-16-7-5-6-8-17(16)19(23)13-21(18)24-20(14)12-15/h5-13H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8542 kcal/mol

Physical Properties
Molecular Weight: 317.388 g/mol	logS: -5.76813	SlogP: 4.546	Reactive groups: 1

Topological Properties
Globularity: 0.0270823	Sterimol/B1: 2.14011	Sterimol/B2: 2.64676	Sterimol/B3: 4.34951
Sterimol/B4: 6.52115	Sterimol/L: 16.6159

Surface and Volume Properties
Accessible surface: 556.852	Positive charged surface: 333.2	Negative charged surface: 223.651	Volume: 315.125
Hydrophobic surface: 458.996	Hydrophilic surface: 97.856

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.