MMsINC Database Search


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MMsINC code: MMs03163012

Type: Neutral
Formula: C₂₃H₂₀FN₃O

SMILES:

Fc1ccccc1NC(=O)CC(c1ccccc1)c1n2c(nc1)C=C(C=C2)C

InChI:

InChI=1/C23H20FN3O/c1-16-11-12-27-21(15-25-22(27)13-16)18(17-7-3-2-4-8-17)14-23(28)26-20-10-6-5-9-19(20)24/h2-13,15,18H,14H2,1H3,(H,26,28)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7667 kcal/mol

Physical Properties
Molecular Weight: 373.431 g/mol	logS: -4.94986	SlogP: 5.0705	Reactive groups: 0

Topological Properties
Globularity: 0.130253	Sterimol/B1: 2.40469	Sterimol/B2: 3.47557	Sterimol/B3: 5.2969
Sterimol/B4: 7.93994	Sterimol/L: 18.2602

Surface and Volume Properties
Accessible surface: 639.554	Positive charged surface: 366.826	Negative charged surface: 272.729	Volume: 360.125
Hydrophobic surface: 593.325	Hydrophilic surface: 46.229

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.