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OTAVA-ZINC04422618

MMsINC code: MMs02583785

Type: Ionized
Formula: C₂₄H₃₀N₃O₂+

SMILES:

O(Cc1ccccc1)c1cc2c(NC(C)=C(CN3CC[NH+](CC3)CC)C2=O)cc1

InChI:

InChI=1/C24H29N3O2/c1-3-26-11-13-27(14-12-26)16-22-18(2)25-23-10-9-20(15-21(23)24(22)28)29-17-19-7-5-4-6-8-19/h4-10,15H,3,11-14,16-17H2,1-2H3,(H,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.505 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 392.523 g/mol	logS: -4.28913	SlogP: 2.6346	Reactive groups: 1

Topological Properties
Globularity: 0.056313	Sterimol/B1: 2.37949	Sterimol/B2: 2.91757	Sterimol/B3: 5.93725
Sterimol/B4: 9.26772	Sterimol/L: 20.1966

Surface and Volume Properties
Accessible surface: 720.422	Positive charged surface: 513.012	Negative charged surface: 207.41	Volume: 409.75
Hydrophobic surface: 616.528	Hydrophilic surface: 103.894

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: 1

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Parent related molecule:

MMs02583784
OTAVA-ZINC04422618