MMsINC Database Search


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MMsINC code: MMs01194374

Type: Neutral
Formula: C₁₈H₂₃FN₄O

SMILES:

Fc1ccccc1Cn1ccnc1CN(C(=O)NC(C)C)C1CC1

InChI:

InChI=1/C18H23FN4O/c1-13(2)21-18(24)23(15-7-8-15)12-17-20-9-10-22(17)11-14-5-3-4-6-16(14)19/h3-6,9-10,13,15H,7-8,11-12H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5865 kcal/mol

Physical Properties
Molecular Weight: 330.407 g/mol	logS: -2.86597	SlogP: 3.6857	Reactive groups: 0

Topological Properties
Globularity: 0.235645	Sterimol/B1: 3.09617	Sterimol/B2: 4.23447	Sterimol/B3: 5.66935
Sterimol/B4: 8.03959	Sterimol/L: 13.6674

Surface and Volume Properties
Accessible surface: 584.166	Positive charged surface: 391.447	Negative charged surface: 192.719	Volume: 327.25
Hydrophobic surface: 460.53	Hydrophilic surface: 123.636

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.