MMsINC Database Search


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MMsINC code: MMs01030579

Type: Neutral
Formula: C₂₂H₂₆N₂O₂

SMILES:

OC(=O)c1n(c2c(cccc2)c1CNC(CC)C)Cc1ccccc1C

InChI:

InChI=1/C22H26N2O2/c1-4-16(3)23-13-19-18-11-7-8-12-20(18)24(21(19)22(25)26)14-17-10-6-5-9-15(17)2/h5-12,16,23H,4,13-14H2,1-3H3,(H,25,26)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.982 kcal/mol

Physical Properties
Molecular Weight: 350.462 g/mol	logS: -4.52962	SlogP: 5.11712	Reactive groups: 0

Topological Properties
Globularity: 0.161893	Sterimol/B1: 3.25714	Sterimol/B2: 3.58867	Sterimol/B3: 4.8692
Sterimol/B4: 9.26975	Sterimol/L: 13.8279

Surface and Volume Properties
Accessible surface: 598.17	Positive charged surface: 386.104	Negative charged surface: 206.661	Volume: 358.25
Hydrophobic surface: 480.34	Hydrophilic surface: 117.83

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.