MMsINC Database Search


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MMsINC code: MMs00839834

Type: Tautomer
Formula: C₂₀H₂₅FN₂

SMILES:

Fc1ccccc1CN1CCC(N(Cc2ccccc2)C)CC1

InChI:

InChI=1/C20H25FN2/c1-22(15-17-7-3-2-4-8-17)19-11-13-23(14-12-19)16-18-9-5-6-10-20(18)21/h2-10,19H,11-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3201 kcal/mol

Physical Properties
Molecular Weight: 312.432 g/mol	logS: -3.76948	SlogP: 4.4549	Reactive groups: 0

Topological Properties
Globularity: 0.0769843	Sterimol/B1: 2.60012	Sterimol/B2: 3.80227	Sterimol/B3: 4.89497
Sterimol/B4: 4.94811	Sterimol/L: 17.4832

Surface and Volume Properties
Accessible surface: 582.297	Positive charged surface: 397.104	Negative charged surface: 185.193	Volume: 324.5
Hydrophobic surface: 570.434	Hydrophilic surface: 11.863

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Parent related molecule:

MMs00839833
CHEMDIV-ZINC00207592