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COMGENEX-ZINC04875429

MMsINC code: MMs01165122

Type: Ionized
Formula: C₂₁H₃₃N₂O₃+

SMILES:

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

InChI:

InChI=1/C21H32N2O3/c1-4-7-20(24)17-22(12-13-25-2)16-19-9-6-11-23(19)15-18-8-5-10-21(14-18)26-3/h5-6,8-11,14,20,24H,4,7,12-13,15-17H2,1-3H3/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9612 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 361.506 g/mol	logS: -2.52467	SlogP: 2.2701	Reactive groups: 0

Topological Properties
Globularity: 0.130516	Sterimol/B1: 3.18675	Sterimol/B2: 4.60207	Sterimol/B3: 4.84346
Sterimol/B4: 7.04561	Sterimol/L: 15.2023

Surface and Volume Properties
Accessible surface: 604.068	Positive charged surface: 471.655	Negative charged surface: 132.413	Volume: 390.5
Hydrophobic surface: 517.802	Hydrophilic surface: 86.266

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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Parent related molecule:

MMs01165121
COMGENEX-ZINC04875429