MMsINC Database Search


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MMsINC code: MMs00235525

Type: Neutral
Formula: C₂₀H₂₀FN₃O

SMILES:

Fc1cc(ccc1)C(=O)N1CCC(CC1)c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C20H20FN3O/c1-13-5-6-17-18(11-13)23-19(22-17)14-7-9-24(10-8-14)20(25)15-3-2-4-16(21)12-15/h2-6,11-12,14H,7-10H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0311 kcal/mol

Physical Properties
Molecular Weight: 337.398 g/mol	logS: -4.70175	SlogP: 4.03022	Reactive groups: 0

Topological Properties
Globularity: 0.0602555	Sterimol/B1: 3.86613	Sterimol/B2: 3.93042	Sterimol/B3: 4.14518
Sterimol/B4: 4.95218	Sterimol/L: 18.149

Surface and Volume Properties
Accessible surface: 592.07	Positive charged surface: 357.347	Negative charged surface: 234.723	Volume: 323.875
Hydrophobic surface: 521.547	Hydrophilic surface: 70.523

Pharmacophoric Properties
Hydrogen bond donors: 2	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.