MMsINC Database Search


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MMsINC code: MMs01049756

Type: Neutral
Formula: C₂₂H₂₂FN₃O

SMILES:

Fc1cc(ccc1)-c1nc(c2n1CCCCC2)C(=O)N(C)c1ccccc1

InChI:

InChI=1/C22H22FN3O/c1-25(18-11-4-2-5-12-18)22(27)20-19-13-6-3-7-14-26(19)21(24-20)16-9-8-10-17(23)15-16/h2,4-5,8-12,15H,3,6-7,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.943 kcal/mol

Physical Properties
Molecular Weight: 363.436 g/mol	logS: -5.82277	SlogP: 4.95857	Reactive groups: 0

Topological Properties
Globularity: 0.034902	Sterimol/B1: 3.03112	Sterimol/B2: 3.2518	Sterimol/B3: 4.33081
Sterimol/B4: 7.89762	Sterimol/L: 16.7974

Surface and Volume Properties
Accessible surface: 604.32	Positive charged surface: 382.858	Negative charged surface: 221.461	Volume: 349.125
Hydrophobic surface: 580.538	Hydrophilic surface: 23.782

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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Ions/Tautomers related molecules: no related molecules available.