MMsINC Database Search


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MMsINC code: MMs02734595

Type: Neutral
Formula: C₂₃H₂₂N₂O₂

SMILES:

O=C(NCC(=O)Nc1cc(ccc1)C)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H22N2O2/c1-17-9-8-14-20(15-17)25-21(26)16-24-23(27)22(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-15,22H,16H2,1H3,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.446 kcal/mol

Physical Properties
Molecular Weight: 358.441 g/mol	logS: -5.70529	SlogP: 3.88182	Reactive groups: 0

Topological Properties
Globularity: 0.053946	Sterimol/B1: 3.08565	Sterimol/B2: 3.85021	Sterimol/B3: 4.24419
Sterimol/B4: 7.45028	Sterimol/L: 19.1438

Surface and Volume Properties
Accessible surface: 661.87	Positive charged surface: 390.316	Negative charged surface: 271.554	Volume: 361.75
Hydrophobic surface: 584.371	Hydrophilic surface: 77.499

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.