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MMsINC code: MMs02533613

Type: Neutral
Formula: C₂₄H₃₁N₃O₆

SMILES:

O(C)c1cccc(OC)c1C(=O)N1CCN(CC1)CCNC(=O)c1c(OC)cccc1OC

InChI:

InChI=1/C24H31N3O6/c1-30-17-7-5-8-18(31-2)21(17)23(28)25-11-12-26-13-15-27(16-14-26)24(29)22-19(32-3)9-6-10-20(22)33-4/h5-10H,11-16H2,1-4H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.414 kcal/mol

Physical Properties
Molecular Weight: 457.527 g/mol	logS: -3.61374	SlogP: 1.9088	Reactive groups: 0

Topological Properties
Globularity: 0.0699645	Sterimol/B1: 2.14395	Sterimol/B2: 3.86304	Sterimol/B3: 4.86753
Sterimol/B4: 9.4023	Sterimol/L: 19.8452

Surface and Volume Properties
Accessible surface: 793.342	Positive charged surface: 633.738	Negative charged surface: 159.605	Volume: 435.75
Hydrophobic surface: 705.589	Hydrophilic surface: 87.753

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	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: 0

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Ions/Tautomers related molecules

MMs02533614
NIH-ZINC04197519