MMsINC Database Search


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MMsINC code: MMs01178695

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

O1CCOc2c1cc(cc2)CN(C(=O)c1n(c2c(c1)cccc2)C)C(C)C

InChI:

InChI=1/C22H24N2O3/c1-15(2)24(14-16-8-9-20-21(12-16)27-11-10-26-20)22(25)19-13-17-6-4-5-7-18(17)23(19)3/h4-9,12-13,15H,10-11,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=270.377 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -4.43377	SlogP: 4.6259	Reactive groups: 0

Topological Properties
Globularity: 0.162325	Sterimol/B1: 2.42654	Sterimol/B2: 2.55185	Sterimol/B3: 6.23046
Sterimol/B4: 6.59924	Sterimol/L: 16.6705

Surface and Volume Properties
Accessible surface: 604.688	Positive charged surface: 415.897	Negative charged surface: 183.666	Volume: 352.625
Hydrophobic surface: 523.343	Hydrophilic surface: 81.345

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.