MMsINC Database Search


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MMsINC code: MMs00843602

Type: Neutral
Formula: C₂₀H₂₄FN₃O

SMILES:

Fc1ccccc1CN1CCCN(C1)C(=O)Nc1ccc(cc1)CC

InChI:

InChI=1/C20H24FN3O/c1-2-16-8-10-18(11-9-16)22-20(25)24-13-5-12-23(15-24)14-17-6-3-4-7-19(17)21/h3-4,6-11H,2,5,12-15H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6208 kcal/mol

Physical Properties
Molecular Weight: 341.43 g/mol	logS: -4.32822	SlogP: 4.35177	Reactive groups: 0

Topological Properties
Globularity: 0.061381	Sterimol/B1: 2.95612	Sterimol/B2: 4.51219	Sterimol/B3: 5.33572
Sterimol/B4: 6.82884	Sterimol/L: 16.279

Surface and Volume Properties
Accessible surface: 618.042	Positive charged surface: 413.384	Negative charged surface: 204.658	Volume: 338.5
Hydrophobic surface: 552.548	Hydrophilic surface: 65.494

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.