MMsINC Database Search


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MMsINC code: MMs01194507

Type: Neutral
Formula: C₁₉H₂₅FN₄O

SMILES:

Fc1cc(ccc1)Cn1ccnc1CN(CC1CC1)C(=O)NC(C)C

InChI:

InChI=1/C19H25FN4O/c1-14(2)22-19(25)24(11-15-6-7-15)13-18-21-8-9-23(18)12-16-4-3-5-17(20)10-16/h3-5,8-10,14-15H,6-7,11-13H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2787 kcal/mol

Physical Properties
Molecular Weight: 344.434 g/mol	logS: -2.9423	SlogP: 3.9333	Reactive groups: 0

Topological Properties
Globularity: 0.101726	Sterimol/B1: 4.02666	Sterimol/B2: 4.13897	Sterimol/B3: 5.38741
Sterimol/B4: 6.64117	Sterimol/L: 16.6377

Surface and Volume Properties
Accessible surface: 615.134	Positive charged surface: 406.262	Negative charged surface: 208.872	Volume: 347.375
Hydrophobic surface: 478.426	Hydrophilic surface: 136.708

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.