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COMGENEX-ZINC04924051

MMsINC code: MMs01169525

Type: Neutral
Formula: C₂₄H₃₁N₂O₃+

SMILES:

O(C)c1cc(ccc1)Cn1cccc1C[NH+](CC(O)c1ccccc1)CCOC

InChI:

InChI=1/C24H30N2O3/c1-28-15-14-25(19-24(27)21-9-4-3-5-10-21)18-22-11-7-13-26(22)17-20-8-6-12-23(16-20)29-2/h3-13,16,24,27H,14-15,17-19H2,1-2H3/p+1/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1375 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 395.523 g/mol	logS: -3.24837	SlogP: 2.9382	Reactive groups: 0

Topological Properties
Globularity: 0.158863	Sterimol/B1: 2.41222	Sterimol/B2: 3.7889	Sterimol/B3: 5.97707
Sterimol/B4: 9.76849	Sterimol/L: 15.4454

Surface and Volume Properties
Accessible surface: 683.73	Positive charged surface: 492.926	Negative charged surface: 190.804	Volume: 416.5
Hydrophobic surface: 611.539	Hydrophilic surface: 72.191

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

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

MMs01169526
COMGENEX-ZINC04924051