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COMGENEX-ZINC04590909

MMsINC code: MMs01150622

Type: Ionized
Formula: C₂₁H₂₇FN₅O₂+

SMILES:

Fc1ccc(cc1)CN(C(=O)c1nccnc1)CCC(=O)NCC[NH+]1CCCC1

InChI:

InChI=1/C21H26FN5O2/c22-18-5-3-17(4-6-18)16-27(21(29)19-15-23-8-9-24-19)13-7-20(28)25-10-14-26-11-1-2-12-26/h3-6,8-9,15H,1-2,7,10-14,16H2,(H,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5083 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 400.478 g/mol	logS: -1.60491	SlogP: 0.7095	Reactive groups: 0

Topological Properties
Globularity: 0.0906669	Sterimol/B1: 3.33581	Sterimol/B2: 4.63686	Sterimol/B3: 5.10643
Sterimol/B4: 8.49497	Sterimol/L: 17.4868

Surface and Volume Properties
Accessible surface: 698.501	Positive charged surface: 521.041	Negative charged surface: 177.46	Volume: 390.25
Hydrophobic surface: 573.845	Hydrophilic surface: 124.656

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs01150621
COMGENEX-ZINC04590909