MMsINC Database Search


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MMsINC code: MMs01841382

Type: Neutral
Formula: C₂₃H₂₆N₂O₂

SMILES:

O(CC)c1ccc(\N=C\2/c3cc(cc4c3N(C/2=O)C(CC4C)(C)C)C)cc1

InChI:

InChI=1/C23H26N2O2/c1-6-27-17-9-7-16(8-10-17)24-20-19-12-14(2)11-18-15(3)13-23(4,5)25(21(18)19)22(20)26/h7-12,15H,6,13H2,1-5H3/b24-20+/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.029 kcal/mol

Physical Properties
Molecular Weight: 362.473 g/mol	logS: -6.26015	SlogP: 5.14692	Reactive groups: 0

Topological Properties
Globularity: 0.0640187	Sterimol/B1: 3.23001	Sterimol/B2: 4.29991	Sterimol/B3: 4.65781
Sterimol/B4: 5.90623	Sterimol/L: 17.003

Surface and Volume Properties
Accessible surface: 621.521	Positive charged surface: 406.528	Negative charged surface: 214.993	Volume: 366.875
Hydrophobic surface: 489.329	Hydrophilic surface: 132.192

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.