MMsINC Database Search


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MMsINC code: MMs03086928

Type: Neutral
Formula: C₂₁H₁₉FN₂

SMILES:

Fc1cc(NCc2cc3c4c(n(c3cc2)CC)cccc4)ccc1

InChI:

InChI=1/C21H19FN2/c1-2-24-20-9-4-3-8-18(20)19-12-15(10-11-21(19)24)14-23-17-7-5-6-16(22)13-17/h3-13,23H,2,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5923 kcal/mol

Physical Properties
Molecular Weight: 318.395 g/mol	logS: -5.60202	SlogP: 6.0984	Reactive groups: 0

Topological Properties
Globularity: 0.0631958	Sterimol/B1: 2.34205	Sterimol/B2: 2.9942	Sterimol/B3: 4.4329
Sterimol/B4: 8.3251	Sterimol/L: 17.1003

Surface and Volume Properties
Accessible surface: 585.56	Positive charged surface: 327.826	Negative charged surface: 247.862	Volume: 320.5
Hydrophobic surface: 544.809	Hydrophilic surface: 40.751

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.