MMsINC Database Search


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MMsINC code: MMs01674822

Type: Neutral
Formula: C₂₂H₂₆N₂O₂

SMILES:

O(CC)c1ccc(cc1OC)CN(C)c1nc2c(cccc2C)c(c1)C

InChI:

InChI=1/C22H26N2O2/c1-6-26-19-11-10-17(13-20(19)25-5)14-24(4)21-12-16(3)18-9-7-8-15(2)22(18)23-21/h7-13H,6,14H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.808 kcal/mol

Physical Properties
Molecular Weight: 350.462 g/mol	logS: -5.04235	SlogP: 5.16174	Reactive groups: 0

Topological Properties
Globularity: 0.160701	Sterimol/B1: 2.42354	Sterimol/B2: 4.85062	Sterimol/B3: 5.7781
Sterimol/B4: 6.79923	Sterimol/L: 16.6283

Surface and Volume Properties
Accessible surface: 633.74	Positive charged surface: 454.377	Negative charged surface: 174.083	Volume: 363.375
Hydrophobic surface: 568.576	Hydrophilic surface: 65.164

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.