MMsINC Database Search


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MMsINC code: MMs02735995

Type: Neutral
Formula: C₂₃H₂₆N₂O₂

SMILES:

O(C(=O)c1ccc(cc1)CC)c1n(nc(c1)CCC)-c1cccc(C)c1C

InChI:

InChI=1/C23H26N2O2/c1-5-8-20-15-22(25(24-20)21-10-7-9-16(3)17(21)4)27-23(26)19-13-11-18(6-2)12-14-19/h7,9-15H,5-6,8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.919 kcal/mol

Physical Properties
Molecular Weight: 362.473 g/mol	logS: -6.61802	SlogP: 5.22318	Reactive groups: 0

Topological Properties
Globularity: 0.0514052	Sterimol/B1: 2.42243	Sterimol/B2: 3.65344	Sterimol/B3: 3.9073
Sterimol/B4: 11.2828	Sterimol/L: 17.9599

Surface and Volume Properties
Accessible surface: 675.078	Positive charged surface: 425.335	Negative charged surface: 249.742	Volume: 376.625
Hydrophobic surface: 600.07	Hydrophilic surface: 75.008

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.