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ENAMINE-ZINC05867311

MMsINC code: MMs01643832

Type: Ionized
Formula: C₂₅H₃₇N₂O₄+

SMILES:

O(CC(O)CN1CC([NH+](CC1)CC(O)COc1ccccc1C)C)c1ccccc1C

InChI:

InChI=1/C25H36N2O4/c1-19-8-4-6-10-24(19)30-17-22(28)15-26-12-13-27(21(3)14-26)16-23(29)18-31-25-11-7-5-9-20(25)2/h4-11,21-23,28-29H,12-18H2,1-3H3/p+1/t21-,22+,23+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.158 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 429.581 g/mol	logS: -3.44328	SlogP: 1.07204	Reactive groups: 0

Topological Properties
Globularity: 0.0306548	Sterimol/B1: 2.36754	Sterimol/B2: 2.57668	Sterimol/B3: 5.06893
Sterimol/B4: 8.4853	Sterimol/L: 25.167

Surface and Volume Properties
Accessible surface: 795.744	Positive charged surface: 558.863	Negative charged surface: 236.881	Volume: 449
Hydrophobic surface: 708.433	Hydrophilic surface: 87.311

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs01643831
ENAMINE-ZINC05867311