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PUBCHEM-ZINC05555087

MMsINC code: MMs03305696

Type: Ionized
Formula: C₂₁H₃₂N₃O₅+

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C\C(=O)N1CC[NH+](CC1)CC(=O)NCCC

InChI:

InChI=1/C21H31N3O5/c1-5-8-22-19(25)15-23-9-11-24(12-10-23)20(26)7-6-16-13-17(27-2)21(29-4)18(14-16)28-3/h6-7,13-14H,5,8-12,15H2,1-4H3,(H,22,25)/p+1/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.473 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 406.503 g/mol	logS: -2.80587	SlogP: -0.0211	Reactive groups: 0

Topological Properties
Globularity: 0.0229771	Sterimol/B1: 3.03744	Sterimol/B2: 3.57073	Sterimol/B3: 3.8698
Sterimol/B4: 8.13265	Sterimol/L: 22.3426

Surface and Volume Properties
Accessible surface: 766.642	Positive charged surface: 631.828	Negative charged surface: 134.814	Volume: 411.375
Hydrophobic surface: 623.766	Hydrophilic surface: 142.876

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03305695
PUBCHEM-ZINC05555087