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MMsINC code: MMs01186345

Type: Ionized
Formula: C₂₂H₃₂FN₄O₂+

SMILES:

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

InChI:

InChI=1/C22H31FN4O2/c1-18(2)14-22(28)27(9-8-25-10-12-29-13-11-25)17-21-24-6-7-26(21)16-19-4-3-5-20(23)15-19/h3-7,15,18H,8-14,16-17H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7015 kcal/mol

Physical Properties
Molecular Weight: 403.522 g/mol	logS: -3.2225	SlogP: 1.8931	Reactive groups: 0

Topological Properties
Globularity: 0.198053	Sterimol/B1: 2.48547	Sterimol/B2: 5.02536	Sterimol/B3: 5.50648
Sterimol/B4: 11.5143	Sterimol/L: 16.1433

Surface and Volume Properties
Accessible surface: 717.983	Positive charged surface: 531.625	Negative charged surface: 186.358	Volume: 410.5
Hydrophobic surface: 594.474	Hydrophilic surface: 123.509

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:

MMs01186344
COMGENEX-ZINC06690806