MMsINC Database Search


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MMsINC code: MMs01001723

Type: Ionized
Formula: C₂₀H₂₈FN₄O+

SMILES:

Fc1ccccc1NC(=O)CN1CC[NH+](CC1)CCn1c(ccc1C)C

InChI:

InChI=1/C20H27FN4O/c1-16-7-8-17(2)25(16)14-13-23-9-11-24(12-10-23)15-20(26)22-19-6-4-3-5-18(19)21/h3-8H,9-15H2,1-2H3,(H,22,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8995 kcal/mol

Physical Properties
Molecular Weight: 359.469 g/mol	logS: -2.56053	SlogP: 1.34964	Reactive groups: 0

Topological Properties
Globularity: 0.0492074	Sterimol/B1: 2.49674	Sterimol/B2: 2.80147	Sterimol/B3: 5.24325
Sterimol/B4: 6.80389	Sterimol/L: 20.244

Surface and Volume Properties
Accessible surface: 663.42	Positive charged surface: 445.463	Negative charged surface: 217.957	Volume: 368.875
Hydrophobic surface: 591.492	Hydrophilic surface: 71.928

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01001722
CHEMDIV-ZINC06724108