MMsINC Database Search


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MMsINC code: MMs03074612

Type: Neutral
Formula: C₂₃H₂₂N₂O₂

SMILES:

o1cccc1C(=O)NCCCc1c2c(n(c1)Cc1ccccc1)cccc2

InChI:

InChI=1/C23H22N2O2/c26-23(22-13-7-15-27-22)24-14-6-10-19-17-25(16-18-8-2-1-3-9-18)21-12-5-4-11-20(19)21/h1-5,7-9,11-13,15,17H,6,10,14,16H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3954 kcal/mol

Physical Properties
Molecular Weight: 358.441 g/mol	logS: -5.26553	SlogP: 4.91157	Reactive groups: 0

Topological Properties
Globularity: 0.0538169	Sterimol/B1: 2.97745	Sterimol/B2: 3.42294	Sterimol/B3: 4.84293
Sterimol/B4: 7.69769	Sterimol/L: 20.6013

Surface and Volume Properties
Accessible surface: 665.471	Positive charged surface: 384.275	Negative charged surface: 277.004	Volume: 364.875
Hydrophobic surface: 586.745	Hydrophilic surface: 78.726

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.