MMsINC Database Search


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MMsINC code: MMs02380380

Type: Neutral
Formula: C₁₉H₂₂FN₃O

SMILES:

Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ncccc1

InChI:

InChI=1/C19H22FN3O/c20-17-8-6-16(7-9-17)18(24)4-3-11-22-12-14-23(15-13-22)19-5-1-2-10-21-19/h1-2,5-10H,3-4,11-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.627 kcal/mol

Physical Properties
Molecular Weight: 327.403 g/mol	logS: -2.89006	SlogP: 3.0058	Reactive groups: 0

Topological Properties
Globularity: 0.0262248	Sterimol/B1: 2.40907	Sterimol/B2: 2.63533	Sterimol/B3: 3.81732
Sterimol/B4: 5.70038	Sterimol/L: 20.8511

Surface and Volume Properties
Accessible surface: 606.747	Positive charged surface: 415.855	Negative charged surface: 190.892	Volume: 323.25
Hydrophobic surface: 551.948	Hydrophilic surface: 54.799

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs02380381
NCID-ZINC02596977