MMsINC Database Search


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MMsINC code: MMs01152835

Type: Neutral
Formula: C₂₃H₂₆N₂O₂

SMILES:

O(C)c1cc(ccc1)-c1n(c(C)c(c1)C(=O)NCCCC)-c1ccccc1

InChI:

InChI=1/C23H26N2O2/c1-4-5-14-24-23(26)21-16-22(18-10-9-13-20(15-18)27-3)25(17(21)2)19-11-7-6-8-12-19/h6-13,15-16H,4-5,14H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0588 kcal/mol

Physical Properties
Molecular Weight: 362.473 g/mol	logS: -5.49525	SlogP: 4.99122	Reactive groups: 0

Topological Properties
Globularity: 0.0321021	Sterimol/B1: 3.18845	Sterimol/B2: 3.80509	Sterimol/B3: 4.41104
Sterimol/B4: 6.96688	Sterimol/L: 19.2662

Surface and Volume Properties
Accessible surface: 665.431	Positive charged surface: 457.224	Negative charged surface: 208.208	Volume: 374.5
Hydrophobic surface: 591.82	Hydrophilic surface: 73.611

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.