MMsINC Database Search


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MMsINC code: MMs00907437

Type: Neutral
Formula: C₂₃H₂₆N₂O₂

SMILES:

O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCCC(C)C

InChI:

InChI=1/C23H26N2O2/c1-4-27-18-11-9-17(10-12-18)22-15-20(23(26)24-14-13-16(2)3)19-7-5-6-8-21(19)25-22/h5-12,15-16H,4,13-14H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8458 kcal/mol

Physical Properties
Molecular Weight: 362.473 g/mol	logS: -6.45174	SlogP: 5.0764	Reactive groups: 0

Topological Properties
Globularity: 0.0175159	Sterimol/B1: 2.56539	Sterimol/B2: 2.76153	Sterimol/B3: 3.27704
Sterimol/B4: 12.3158	Sterimol/L: 17.6443

Surface and Volume Properties
Accessible surface: 689.454	Positive charged surface: 437.784	Negative charged surface: 240.017	Volume: 374.375
Hydrophobic surface: 562.831	Hydrophilic surface: 126.623

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.