MMsINC Database Search


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MMsINC code: MMs01198595

Type: Neutral
Formula: C₂₄H₂₅FN₄O

SMILES:

Fc1cc(ccc1)-c1nc(cc(n1)N1CCN(CC1)C(=O)c1ccc(cc1)CC)C

InChI:

InChI=1/C24H25FN4O/c1-3-18-7-9-19(10-8-18)24(30)29-13-11-28(12-14-29)22-15-17(2)26-23(27-22)20-5-4-6-21(25)16-20/h4-10,15-16H,3,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.218 kcal/mol

Physical Properties
Molecular Weight: 404.489 g/mol	logS: -6.7929	SlogP: 4.11589	Reactive groups: 0

Topological Properties
Globularity: 0.091189	Sterimol/B1: 2.271	Sterimol/B2: 4.6757	Sterimol/B3: 6.78859
Sterimol/B4: 6.83545	Sterimol/L: 18.9961

Surface and Volume Properties
Accessible surface: 702.61	Positive charged surface: 443.117	Negative charged surface: 253.501	Volume: 394
Hydrophobic surface: 612.717	Hydrophilic surface: 89.893

Pharmacophoric Properties
Hydrogen bond donors: 0	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.