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CHEMBLOCK-ZINC04784256

MMsINC code: MMs00579738

Type: Ionized
Formula: C₂₃H₃₀N₃O₃+

SMILES:

O(CC)c1ccc(NC(=O)C(=O)NCc2ccc(cc2)C[NH+]2CCCCC2)cc1

InChI:

InChI=1/C23H29N3O3/c1-2-29-21-12-10-20(11-13-21)25-23(28)22(27)24-16-18-6-8-19(9-7-18)17-26-14-4-3-5-15-26/h6-13H,2-5,14-17H2,1H3,(H,24,27)(H,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1849 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 396.511 g/mol	logS: -4.50624	SlogP: 2.4418	Reactive groups: 0

Topological Properties
Globularity: 0.0182508	Sterimol/B1: 2.72377	Sterimol/B2: 3.5819	Sterimol/B3: 4.04933
Sterimol/B4: 5.68375	Sterimol/L: 25.7251

Surface and Volume Properties
Accessible surface: 749.16	Positive charged surface: 534.443	Negative charged surface: 214.717	Volume: 403.75
Hydrophobic surface: 600.853	Hydrophilic surface: 148.307

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00579737
CHEMBLOCK-ZINC04784256