MMsINC Database Search


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MMsINC code: MMs01063128

Type: Neutral
Formula: C₂₂H₂₄FN₃O

SMILES:

Fc1ccc(N2CCN(CC2)C(=O)CCCc2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C22H24FN3O/c23-18-8-10-19(11-9-18)25-12-14-26(15-13-25)22(27)7-3-4-17-16-24-21-6-2-1-5-20(17)21/h1-2,5-6,8-11,16,24H,3-4,7,12-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.718 kcal/mol

Physical Properties
Molecular Weight: 365.452 g/mol	logS: -4.02565	SlogP: 3.97847	Reactive groups: 0

Topological Properties
Globularity: 0.0516536	Sterimol/B1: 2.5149	Sterimol/B2: 3.26656	Sterimol/B3: 4.10008
Sterimol/B4: 6.43852	Sterimol/L: 21.0333

Surface and Volume Properties
Accessible surface: 650.128	Positive charged surface: 414.681	Negative charged surface: 230.727	Volume: 358.125
Hydrophobic surface: 561.282	Hydrophilic surface: 88.846

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.