MMsINC Database Search


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MMsINC code: MMs00826339

Type: Neutral
Formula: C₂₂H₂₆N₂O₃

SMILES:

o1c2c(nc1-c1cc(NC(=O)CCCC)c(OC)cc1)cc(cc2)C(C)C

InChI:

InChI=1/C22H26N2O3/c1-5-6-7-21(25)23-17-13-16(9-10-19(17)26-4)22-24-18-12-15(14(2)3)8-11-20(18)27-22/h8-14H,5-7H2,1-4H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1265 kcal/mol

Physical Properties
Molecular Weight: 366.461 g/mol	logS: -7.69695	SlogP: 5.7555	Reactive groups: 0

Topological Properties
Globularity: 0.0240571	Sterimol/B1: 2.01963	Sterimol/B2: 3.22922	Sterimol/B3: 3.90953
Sterimol/B4: 11.6729	Sterimol/L: 18.845

Surface and Volume Properties
Accessible surface: 694.424	Positive charged surface: 498.643	Negative charged surface: 195.781	Volume: 371.5
Hydrophobic surface: 547.259	Hydrophilic surface: 147.165

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.