MMsINC Database Search


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MMsINC code: MMs02580518

Type: Neutral
Formula: C₂₀H₁₉FN₂O

SMILES:

Fc1ccccc1NC(=O)Cn1c2CCCCc2c2c1cccc2

InChI:

InChI=1/C20H19FN2O/c21-16-9-3-4-10-17(16)22-20(24)13-23-18-11-5-1-7-14(18)15-8-2-6-12-19(15)23/h1,3-5,7,9-11H,2,6,8,12-13H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2858 kcal/mol

Physical Properties
Molecular Weight: 322.383 g/mol	logS: -4.94901	SlogP: 4.56424	Reactive groups: 0

Topological Properties
Globularity: 0.11581	Sterimol/B1: 2.75607	Sterimol/B2: 3.78093	Sterimol/B3: 4.18147
Sterimol/B4: 9.10102	Sterimol/L: 14.8076

Surface and Volume Properties
Accessible surface: 569.989	Positive charged surface: 353.549	Negative charged surface: 210.597	Volume: 312.75
Hydrophobic surface: 538.981	Hydrophilic surface: 31.008

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.