MMsINC Database Search


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MMsINC code: MMs00970755

Type: Neutral
Formula: C₂₄H₃₂N₄O

SMILES:

O=C(NCCCCCC)CCC=1C(=Nc2n(nc(C)c2-c2ccccc2)C=1C)C

InChI:

InChI=1/C24H32N4O/c1-5-6-7-11-16-25-22(29)15-14-21-17(2)26-24-23(20-12-9-8-10-13-20)18(3)27-28(24)19(21)4/h8-10,12-13H,5-7,11,14-16H2,1-4H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9984 kcal/mol

Physical Properties
Molecular Weight: 392.547 g/mol	logS: -5.97717	SlogP: 5.67222	Reactive groups: 0

Topological Properties
Globularity: 0.0469827	Sterimol/B1: 2.84686	Sterimol/B2: 4.08241	Sterimol/B3: 5.47511
Sterimol/B4: 5.78444	Sterimol/L: 23.5582

Surface and Volume Properties
Accessible surface: 759.626	Positive charged surface: 510.393	Negative charged surface: 249.234	Volume: 413
Hydrophobic surface: 662.723	Hydrophilic surface: 96.903

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

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Ions/Tautomers related molecules: no related molecules available.