MMsINC Database Search


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MMsINC code: MMs02726701

Type: Neutral
Formula: C₂₃H₂₂N₂O₂

SMILES:

O(C(C(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3)C)c1ccccc1

InChI:

InChI=1/C23H22N2O2/c1-3-25-21-12-8-7-11-19(21)20-15-17(13-14-22(20)25)24-23(26)16(2)27-18-9-5-4-6-10-18/h4-16H,3H2,1-2H3,(H,24,26)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3037 kcal/mol

Physical Properties
Molecular Weight: 358.441 g/mol	logS: -6.1167	SlogP: 5.4868	Reactive groups: 0

Topological Properties
Globularity: 0.033673	Sterimol/B1: 2.7343	Sterimol/B2: 3.46818	Sterimol/B3: 3.63072
Sterimol/B4: 8.02863	Sterimol/L: 19.0716

Surface and Volume Properties
Accessible surface: 646.878	Positive charged surface: 372.295	Negative charged surface: 264.181	Volume: 360.625
Hydrophobic surface: 560.568	Hydrophilic surface: 86.31

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.