MMsINC Database Search


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MMsINC code: MMs01291733

Type: Neutral
Formula: C₂₂H₂₆N₂O₂

SMILES:

O=C(N1c2c(cccc2)C(N(C(=O)CCC)c2ccccc2)CC1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.27 kcal/mol

Physical Properties
Molecular Weight: 350.462 g/mol	logS: -4.75451	SlogP: 4.8016	Reactive groups: 0

Topological Properties
Globularity: 0.24627	Sterimol/B1: 2.48733	Sterimol/B2: 2.49377	Sterimol/B3: 6.76797
Sterimol/B4: 8.86323	Sterimol/L: 14.0056

Surface and Volume Properties
Accessible surface: 602.578	Positive charged surface: 374.431	Negative charged surface: 228.146	Volume: 355.25
Hydrophobic surface: 522.906	Hydrophilic surface: 79.672

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.