MMsINC Database Search


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MMsINC code: MMs03166538

Type: Neutral
Formula: C₁₈H₂₀FN₃O₂

SMILES:

Fc1ccc(cc1)C=1NC(=O)C2=C(N=1)CCN(C2)C(=O)CCCC

InChI:

InChI=1/C18H20FN3O2/c1-2-3-4-16(23)22-10-9-15-14(11-22)18(24)21-17(20-15)12-5-7-13(19)8-6-12/h5-8H,2-4,9-11H2,1H3,(H,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4884 kcal/mol

Physical Properties
Molecular Weight: 329.375 g/mol	logS: -4.37478	SlogP: 2.3787	Reactive groups: 0

Topological Properties
Globularity: 0.0478386	Sterimol/B1: 2.50043	Sterimol/B2: 2.9508	Sterimol/B3: 5.07433
Sterimol/B4: 5.77454	Sterimol/L: 19.1004

Surface and Volume Properties
Accessible surface: 582.857	Positive charged surface: 377.166	Negative charged surface: 205.691	Volume: 310.75
Hydrophobic surface: 455.034	Hydrophilic surface: 127.823

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.