MMsINC Database Search


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MMsINC code: MMs03470500

Type: Ionized
Formula: C₂₄H₂₃FN₃+

SMILES:

Fc1ccc(cc1)C([NH2+]Cc1ccc(cc1)-c1ccccc1)Cn1ccnc1

InChI:

InChI=1/C24H22FN3/c25-23-12-10-22(11-13-23)24(17-28-15-14-26-18-28)27-16-19-6-8-21(9-7-19)20-4-2-1-3-5-20/h1-15,18,24,27H,16-17H2/p+1/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.976 kcal/mol

Physical Properties
Molecular Weight: 372.467 g/mol	logS: -5.88282	SlogP: 4.8224	Reactive groups: 0

Topological Properties
Globularity: 0.0696599	Sterimol/B1: 3.22643	Sterimol/B2: 4.18937	Sterimol/B3: 5.44456
Sterimol/B4: 5.55641	Sterimol/L: 19.9041

Surface and Volume Properties
Accessible surface: 675.132	Positive charged surface: 412.484	Negative charged surface: 258.559	Volume: 383.625
Hydrophobic surface: 621.176	Hydrophilic surface: 53.956

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03470499
PUBCHEM-ZINC05974781