MMsINC Database Search


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MMsINC code: MMs01375986

Type: Neutral
Formula: C₂₃H₂₂N₂O₂

SMILES:

O=C(NCC(=O)Nc1c(cccc1C)C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C23H22N2O2/c1-16-7-6-8-17(2)22(16)25-21(26)15-24-23(27)20-13-11-19(12-14-20)18-9-4-3-5-10-18/h3-14H,15H2,1-2H3,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.032 kcal/mol

Physical Properties
Molecular Weight: 358.441 g/mol	logS: -6.27476	SlogP: 4.33894	Reactive groups: 0

Topological Properties
Globularity: 0.0334757	Sterimol/B1: 2.28995	Sterimol/B2: 3.13485	Sterimol/B3: 5.81037
Sterimol/B4: 6.40934	Sterimol/L: 20.1265

Surface and Volume Properties
Accessible surface: 645.477	Positive charged surface: 357.587	Negative charged surface: 276.938	Volume: 362.625
Hydrophobic surface: 570.342	Hydrophilic surface: 75.135

Pharmacophoric Properties
Hydrogen bond donors: 2	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.