MMsINC Database Search


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MMsINC code: MMs01177828

Type: Neutral
Formula: C₂₃H₂₂N₂O₂

SMILES:

o1cccc1CN(C(=O)Cc1c2c([nH]c1)cccc2)CCc1ccccc1

InChI:

InChI=1/C23H22N2O2/c26-23(15-19-16-24-22-11-5-4-10-21(19)22)25(17-20-9-6-14-27-20)13-12-18-7-2-1-3-8-18/h1-11,14,16,24H,12-13,15,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8501 kcal/mol

Physical Properties
Molecular Weight: 358.441 g/mol	logS: -5.12523	SlogP: 4.84124	Reactive groups: 0

Topological Properties
Globularity: 0.0937991	Sterimol/B1: 2.72515	Sterimol/B2: 2.90444	Sterimol/B3: 4.45577
Sterimol/B4: 10.2112	Sterimol/L: 16.2081

Surface and Volume Properties
Accessible surface: 649.688	Positive charged surface: 353.577	Negative charged surface: 291.811	Volume: 362.375
Hydrophobic surface: 570.297	Hydrophilic surface: 79.391

Pharmacophoric Properties
Hydrogen bond donors: 1	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.