MMsINC Database Search


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MMsINC code: MMs01141029

Type: Neutral
Formula: C₂₃H₂₄FN₃O

SMILES:

Fc1ccc(cc1)Cn1cccc1CN(CC=C)C(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C23H24FN3O/c1-3-13-27(23(28)25-21-7-4-6-18(2)15-21)17-22-8-5-14-26(22)16-19-9-11-20(24)12-10-19/h3-12,14-15H,1,13,16-17H2,2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3443 kcal/mol

Physical Properties
Molecular Weight: 377.463 g/mol	logS: -4.61328	SlogP: 5.73682	Reactive groups: 0

Topological Properties
Globularity: 0.103868	Sterimol/B1: 4.57608	Sterimol/B2: 4.59018	Sterimol/B3: 5.72863
Sterimol/B4: 5.92988	Sterimol/L: 18.5236

Surface and Volume Properties
Accessible surface: 665.89	Positive charged surface: 366.214	Negative charged surface: 299.676	Volume: 379
Hydrophobic surface: 562.194	Hydrophilic surface: 103.696

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.