MMsINC Database Search


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MMsINC code: MMs01194554

Type: Ionized
Formula: C₂₀H₂₈FN₄O+

SMILES:

Fc1ccc(cc1)Cn1ccnc1CN(C(=O)C1CCC1)CC[NH+](C)C

InChI:

InChI=1/C20H27FN4O/c1-23(2)12-13-25(20(26)17-4-3-5-17)15-19-22-10-11-24(19)14-16-6-8-18(21)9-7-16/h6-11,17H,3-5,12-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2256 kcal/mol

Physical Properties
Molecular Weight: 359.469 g/mol	logS: -2.51553	SlogP: 1.8765	Reactive groups: 0

Topological Properties
Globularity: 0.106864	Sterimol/B1: 3.11437	Sterimol/B2: 3.69116	Sterimol/B3: 4.36484
Sterimol/B4: 9.33847	Sterimol/L: 15.5286

Surface and Volume Properties
Accessible surface: 625.733	Positive charged surface: 349.884	Negative charged surface: 123.037	Volume: 369
Hydrophobic surface: 526.495	Hydrophilic surface: 99.238

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01194553
COMGENEX-ZINC06723809