MMsINC Database Search


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MMsINC code: MMs01944192

Type: Neutral
Formula: C₂₃H₂₆N₄O₃

SMILES:

O(C)c1cc2c([nH]c(C(=O)Nc3ccc(N4CCN(CC4)C(=O)C)cc3)c2C)cc1

InChI:

InChI=1/C23H26N4O3/c1-15-20-14-19(30-3)8-9-21(20)25-22(15)23(29)24-17-4-6-18(7-5-17)27-12-10-26(11-13-27)16(2)28/h4-9,14,25H,10-13H2,1-3H3,(H,24,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.822 kcal/mol

Physical Properties
Molecular Weight: 406.486 g/mol	logS: -4.15873	SlogP: 3.40572	Reactive groups: 0

Topological Properties
Globularity: 0.0212072	Sterimol/B1: 2.12426	Sterimol/B2: 3.06063	Sterimol/B3: 4.45369
Sterimol/B4: 6.73484	Sterimol/L: 24.15

Surface and Volume Properties
Accessible surface: 697.548	Positive charged surface: 476.033	Negative charged surface: 216.582	Volume: 390
Hydrophobic surface: 578.081	Hydrophilic surface: 119.467

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.