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CHEMBRIDGE-ZINC04272366

MMsINC code: MMs00767143

Type: Ionized
Formula: C₂₃H₃₀N₃O₃+

SMILES:

O1CC[NH+](CC1)Cc1ccc(cc1)C(=O)Nc1ccccc1C(=O)NCC(C)C

InChI:

InChI=1/C23H29N3O3/c1-17(2)15-24-23(28)20-5-3-4-6-21(20)25-22(27)19-9-7-18(8-10-19)16-26-11-13-29-14-12-26/h3-10,17H,11-16H2,1-2H3,(H,24,28)(H,25,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5503 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 396.511 g/mol	logS: -4.37029	SlogP: 2.0062	Reactive groups: 0

Topological Properties
Globularity: 0.0491578	Sterimol/B1: 2.43539	Sterimol/B2: 3.57046	Sterimol/B3: 5.57052
Sterimol/B4: 9.65839	Sterimol/L: 18.4903

Surface and Volume Properties
Accessible surface: 721.331	Positive charged surface: 520.083	Negative charged surface: 201.248	Volume: 407.25
Hydrophobic surface: 589.839	Hydrophilic surface: 131.492

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:

MMs00767142
CHEMBRIDGE-ZINC04272366