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MMsINC code: MMs01185071

Type: Ionized
Formula: C₂₂H₃₀FN₄O₂+

SMILES:

Fc1ccccc1Cn1ccnc1CN(C(=O)C1CCC1)CC[NH+]1CCOCC1

InChI:

InChI=1/C22H29FN4O2/c23-20-7-2-1-4-19(20)16-26-9-8-24-21(26)17-27(22(28)18-5-3-6-18)11-10-25-12-14-29-15-13-25/h1-2,4,7-9,18H,3,5-6,10-17H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6182 kcal/mol

Physical Properties
Molecular Weight: 401.506 g/mol	logS: -2.80701	SlogP: 1.6471	Reactive groups: 0

Topological Properties
Globularity: 0.11114	Sterimol/B1: 2.63957	Sterimol/B2: 4.88082	Sterimol/B3: 5.92989
Sterimol/B4: 7.91217	Sterimol/L: 17.3306

Surface and Volume Properties
Accessible surface: 677.199	Positive charged surface: 390.141	Negative charged surface: 139.118	Volume: 401
Hydrophobic surface: 593.793	Hydrophilic surface: 83.406

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01185070
COMGENEX-ZINC06689885