MMsINC Database Search


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MMsINC code: MMs00015950

Type: Neutral
Formula: C₂₄H₃₀N₂O₂

SMILES:

O=C1c2c(C(=O)c3c1cccc3)c(NCCCCC)ccc2NCCCCC

InChI:

InChI=1/C24H30N2O2/c1-3-5-9-15-25-19-13-14-20(26-16-10-6-4-2)22-21(19)23(27)17-11-7-8-12-18(17)24(22)28/h7-8,11-14,25-26H,3-6,9-10,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6834 kcal/mol

Physical Properties
Molecular Weight: 378.516 g/mol	logS: -6.59676	SlogP: 5.6662	Reactive groups: 0

Topological Properties
Globularity: 0.0159545	Sterimol/B1: 2.17428	Sterimol/B2: 2.44743	Sterimol/B3: 3.01123
Sterimol/B4: 11.7866	Sterimol/L: 21.1626

Surface and Volume Properties
Accessible surface: 722.535	Positive charged surface: 508.536	Negative charged surface: 213.999	Volume: 396
Hydrophobic surface: 601.783	Hydrophilic surface: 120.752

Pharmacophoric Properties
Hydrogen bond donors: 2	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.