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MMsINC code: MMs01186276

Type: Ionized
Formula: C₂₀H₂₉FN₅O₂+

SMILES:

Fc1cc(ccc1)Cn1ccnc1CN(CC[NH+]1CCOCC1)C(=O)NCC

InChI:

InChI=1/C20H28FN5O2/c1-2-22-20(27)26(9-8-24-10-12-28-13-11-24)16-19-23-6-7-25(19)15-17-4-3-5-18(21)14-17/h3-7,14H,2,8-13,15-16H2,1H3,(H,22,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6623 kcal/mol

Physical Properties
Molecular Weight: 390.483 g/mol	logS: -2.15136	SlogP: 1.0499	Reactive groups: 0

Topological Properties
Globularity: 0.178272	Sterimol/B1: 2.34606	Sterimol/B2: 2.53293	Sterimol/B3: 5.83868
Sterimol/B4: 12.094	Sterimol/L: 14.6482

Surface and Volume Properties
Accessible surface: 676.137	Positive charged surface: 506.527	Negative charged surface: 169.61	Volume: 386.75
Hydrophobic surface: 566.919	Hydrophilic surface: 109.218

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:

MMs01186275
COMGENEX-ZINC06690760