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COMGENEX-ZINC06774197

MMsINC code: MMs01206218

Type: Ionized
Formula: C₂₃H₃₁FN₃O₂+

SMILES:

Fc1ccccc1Cn1c2c(CCCC2)c(C)c1C(=O)NCC[NH+]1CCOCC1

InChI:

InChI=1/C23H30FN3O2/c1-17-19-7-3-5-9-21(19)27(16-18-6-2-4-8-20(18)24)22(17)23(28)25-10-11-26-12-14-29-15-13-26/h2,4,6,8H,3,5,7,9-16H2,1H3,(H,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4222 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 400.518 g/mol	logS: -3.4983	SlogP: 1.77396	Reactive groups: 0

Topological Properties
Globularity: 0.0965923	Sterimol/B1: 2.15216	Sterimol/B2: 2.86347	Sterimol/B3: 5.30766
Sterimol/B4: 10.3273	Sterimol/L: 17.3931

Surface and Volume Properties
Accessible surface: 686.231	Positive charged surface: 517.96	Negative charged surface: 168.271	Volume: 402.25
Hydrophobic surface: 608.258	Hydrophilic surface: 77.973

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01206217
COMGENEX-ZINC06774197