MMsINC Database Search


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MMsINC code: MMs02055273

Type: Neutral
Formula: C₂₁H₁₇FN₂O₂

SMILES:

Fc1ccc(N2CC(NC(=O)c3cc4c(cc3)cccc4)CC2=O)cc1

InChI:

InChI=1/C21H17FN2O2/c22-17-7-9-19(10-8-17)24-13-18(12-20(24)25)23-21(26)16-6-5-14-3-1-2-4-15(14)11-16/h1-11,18H,12-13H2,(H,23,26)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8029 kcal/mol

Physical Properties
Molecular Weight: 348.377 g/mol	logS: -5.62507	SlogP: 3.5142	Reactive groups: 0

Topological Properties
Globularity: 0.0251871	Sterimol/B1: 2.94527	Sterimol/B2: 3.20698	Sterimol/B3: 3.36133
Sterimol/B4: 5.08826	Sterimol/L: 19.9921

Surface and Volume Properties
Accessible surface: 601.826	Positive charged surface: 313.175	Negative charged surface: 277.58	Volume: 327.125
Hydrophobic surface: 530.628	Hydrophilic surface: 71.198

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.