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OTAVA-ZINC06143416

MMsINC code: MMs02605774

Type: Ionized
Formula: C₂₉H₃₂N₃O₂+

SMILES:

O1CCN(CC1)c1cc2c(nc(C)c(C[NH+](Cc3ccccc3)Cc3ccccc3)c2O)cc1

InChI:

InChI=1/C29H31N3O2/c1-22-27(21-31(19-23-8-4-2-5-9-23)20-24-10-6-3-7-11-24)29(33)26-18-25(12-13-28(26)30-22)32-14-16-34-17-15-32/h2-13,18H,14-17,19-21H2,1H3,(H,30,33)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.334 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 454.594 g/mol	logS: -5.52661	SlogP: 4.66992	Reactive groups: 0

Topological Properties
Globularity: 0.0988237	Sterimol/B1: 3.17774	Sterimol/B2: 3.61905	Sterimol/B3: 5.26062
Sterimol/B4: 9.19659	Sterimol/L: 18.7627

Surface and Volume Properties
Accessible surface: 748.859	Positive charged surface: 513.857	Negative charged surface: 229.897	Volume: 470.875
Hydrophobic surface: 668.032	Hydrophilic surface: 80.827

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Parent related molecule:

MMs02605773
OTAVA-ZINC06143416