MMsINC Database Search


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MMsINC code: MMs03388098

Type: Neutral
Formula: C₂₄H₂₅FN₄

SMILES:

Fc1ccc(cc1)CN(C(n1nnc2c1cccc2)c1ccccc1)CCCC

InChI:

InChI=1/C24H25FN4/c1-2-3-17-28(18-19-13-15-21(25)16-14-19)24(20-9-5-4-6-10-20)29-23-12-8-7-11-22(23)26-27-29/h4-16,24H,2-3,17-18H2,1H3/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.607 kcal/mol

Physical Properties
Molecular Weight: 388.49 g/mol	logS: -5.70427	SlogP: 5.7815	Reactive groups: 0

Topological Properties
Globularity: 0.230699	Sterimol/B1: 3.28008	Sterimol/B2: 3.94052	Sterimol/B3: 5.6396
Sterimol/B4: 9.71436	Sterimol/L: 14.9232

Surface and Volume Properties
Accessible surface: 647.812	Positive charged surface: 370.378	Negative charged surface: 277.434	Volume: 389
Hydrophobic surface: 584.472	Hydrophilic surface: 63.34

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.