MMsINC Database Search


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MMsINC code: MMs02547382

Type: Neutral
Formula: C₁₉H₂₁FN₄

SMILES:

Fc1ccc(cc1)-c1nc2n(C=CC=C2C)c1CN1CCNCC1

InChI:

InChI=1/C19H21FN4/c1-14-3-2-10-24-17(13-23-11-8-21-9-12-23)18(22-19(14)24)15-4-6-16(20)7-5-15/h2-7,10,21H,8-9,11-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6361 kcal/mol

Physical Properties
Molecular Weight: 324.403 g/mol	logS: -3.26298	SlogP: 3.2484	Reactive groups: 0

Topological Properties
Globularity: 0.114215	Sterimol/B1: 2.63211	Sterimol/B2: 4.58952	Sterimol/B3: 5.9431
Sterimol/B4: 6.53866	Sterimol/L: 13.5956

Surface and Volume Properties
Accessible surface: 552.414	Positive charged surface: 370.15	Negative charged surface: 182.264	Volume: 319.5
Hydrophobic surface: 503.373	Hydrophilic surface: 49.041

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02547384
OAKWOOD-ZINC02599627