MMsINC Database Search


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MMsINC code: MMs02442601

Type: Neutral
Formula: C₂₄H₃₀N₂O₄

SMILES:

O=C1c2c(C(=O)c3c1cccc3)c(NCCCCCO)ccc2NCCCCCO

InChI:

InChI=1/C24H30N2O4/c27-15-7-1-5-13-25-19-11-12-20(26-14-6-2-8-16-28)22-21(19)23(29)17-9-3-4-10-18(17)24(22)30/h3-4,9-12,25-28H,1-2,5-8,13-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5561 kcal/mol

Physical Properties
Molecular Weight: 410.514 g/mol	logS: -4.28346	SlogP: 3.611	Reactive groups: 0

Topological Properties
Globularity: 0.0104222	Sterimol/B1: 2.42179	Sterimol/B2: 2.43139	Sterimol/B3: 2.58103
Sterimol/B4: 11.704	Sterimol/L: 22.5456

Surface and Volume Properties
Accessible surface: 748.986	Positive charged surface: 552.498	Negative charged surface: 196.488	Volume: 410
Hydrophobic surface: 573.259	Hydrophilic surface: 175.727

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.