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PUBCHEM-ZINC06022851

MMsINC code: MMs03498151

Type: Ionized
Formula: C₂₃H₃₂N₃O₄+

SMILES:

O1CC(CC1)C[NH2+]CCCN(C(=O)c1c2ncccc2ccc1)C(OC(C)(C)C)=O

InChI:

InChI=1/C23H31N3O4/c1-23(2,3)30-22(28)26(13-6-11-24-15-17-10-14-29-16-17)21(27)19-9-4-7-18-8-5-12-25-20(18)19/h4-5,7-9,12,17,24H,6,10-11,13-16H2,1-3H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3874 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 414.526 g/mol	logS: -3.97322	SlogP: 2.6021	Reactive groups: 0

Topological Properties
Globularity: 0.105562	Sterimol/B1: 3.02917	Sterimol/B2: 3.50938	Sterimol/B3: 5.86406
Sterimol/B4: 10.4083	Sterimol/L: 18.0934

Surface and Volume Properties
Accessible surface: 742.1	Positive charged surface: 548.541	Negative charged surface: 189.272	Volume: 419.25
Hydrophobic surface: 607.937	Hydrophilic surface: 134.163

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs03498150
PUBCHEM-ZINC06022851