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COMGENEX-ZINC04923682

MMsINC code: MMs01169455

Type: Ionized
Formula: C₂₅H₃₀FN₂O₂+

SMILES:

Fc1ccccc1Cn1cccc1C[NH+](CC(O)COCc1ccccc1)CC=C

InChI:

InChI=1/C25H29FN2O2/c1-2-14-27(18-24(29)20-30-19-21-9-4-3-5-10-21)17-23-12-8-15-28(23)16-22-11-6-7-13-25(22)26/h2-13,15,24,29H,1,14,16-20H2/p+1/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0818 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 409.525 g/mol	logS: -3.9892	SlogP: 3.6233	Reactive groups: 0

Topological Properties
Globularity: 0.151721	Sterimol/B1: 2.10281	Sterimol/B2: 3.32965	Sterimol/B3: 5.66508
Sterimol/B4: 12.0727	Sterimol/L: 16.8371

Surface and Volume Properties
Accessible surface: 720.988	Positive charged surface: 455.295	Negative charged surface: 265.693	Volume: 426.375
Hydrophobic surface: 615.606	Hydrophilic surface: 105.382

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

MMs01169454
COMGENEX-ZINC04923682