MMsINC Database Search


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MMsINC code: MMs03963469

Type: Neutral
Formula: C₂₃H₂₆N₂O₂

SMILES:

O(CC)c1cc2c3N(C(=O)/C(=N\c4cc(ccc4)C)/c3c1)C(CC2C)(C)C

InChI:

InChI=1/C23H26N2O2/c1-6-27-17-11-18-15(3)13-23(4,5)25-21(18)19(12-17)20(22(25)26)24-16-9-7-8-14(2)10-16/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)=112.731 kcal/mol

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

Topological Properties
Globularity: 0.0940527	Sterimol/B1: 2.11451	Sterimol/B2: 4.04873	Sterimol/B3: 4.05923
Sterimol/B4: 8.93324	Sterimol/L: 14.5155

Surface and Volume Properties
Accessible surface: 609.161	Positive charged surface: 403.258	Negative charged surface: 205.903	Volume: 367.75
Hydrophobic surface: 476.311	Hydrophilic surface: 132.85

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.