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COMGENEX-ZINC04752396

MMsINC code: MMs01157163

Type: Ionized
Formula: C₂₇H₃₇N₂O₂+

SMILES:

O(CC(O)C[NH+](Cc1ccccc1)Cc1n(ccc1)Cc1ccc(cc1)C(C)(C)C)C

InChI:

InChI=1/C27H36N2O2/c1-27(2,3)24-14-12-23(13-15-24)18-29-16-8-11-25(29)19-28(20-26(30)21-31-4)17-22-9-6-5-7-10-22/h5-16,26,30H,17-21H2,1-4H3/p+1/t26-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2388 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 421.605 g/mol	logS: -5.21757	SlogP: 4.2255	Reactive groups: 0

Topological Properties
Globularity: 0.118437	Sterimol/B1: 3.28649	Sterimol/B2: 6.21492	Sterimol/B3: 6.64337
Sterimol/B4: 6.79312	Sterimol/L: 18.7664

Surface and Volume Properties
Accessible surface: 771.965	Positive charged surface: 556.785	Negative charged surface: 215.181	Volume: 462.5
Hydrophobic surface: 668.138	Hydrophilic surface: 103.827

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs01157162
COMGENEX-ZINC04752396