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MMsINC code: MMs01069321

Type: Neutral
Formula: C₂₃H₂₅FN₄O

SMILES:

Fc1ccc(-n2ncc(C(=O)Nc3ccccc3CC)c2C2CCNCC2)cc1

InChI:

InChI=1/C23H25FN4O/c1-2-16-5-3-4-6-21(16)27-23(29)20-15-26-28(19-9-7-18(24)8-10-19)22(20)17-11-13-25-14-12-17/h3-10,15,17,25H,2,11-14H2,1H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.451 kcal/mol

Physical Properties
Molecular Weight: 392.478 g/mol	logS: -4.86128	SlogP: 4.29307	Reactive groups: 0

Topological Properties
Globularity: 0.0661857	Sterimol/B1: 2.49449	Sterimol/B2: 3.46006	Sterimol/B3: 3.78729
Sterimol/B4: 8.65018	Sterimol/L: 17.4148

Surface and Volume Properties
Accessible surface: 648.711	Positive charged surface: 411.093	Negative charged surface: 237.618	Volume: 379.25
Hydrophobic surface: 579.506	Hydrophilic surface: 69.205

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

MMs01069322
CHEMDIV-ZINC07000459