MMsINC Database Search


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MMsINC code: MMs01184944

Type: Neutral
Formula: C₂₁H₂₁FN₄O

SMILES:

Fc1ccccc1Cn1ccnc1CN(C(=O)C1CC1)Cc1ccncc1

InChI:

InChI=1/C21H21FN4O/c22-19-4-2-1-3-18(19)14-25-12-11-24-20(25)15-26(21(27)17-5-6-17)13-16-7-9-23-10-8-16/h1-4,7-12,17H,5-6,13-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6593 kcal/mol

Physical Properties
Molecular Weight: 364.424 g/mol	logS: -2.63657	SlogP: 4.2035	Reactive groups: 0

Topological Properties
Globularity: 0.267484	Sterimol/B1: 2.44861	Sterimol/B2: 3.33561	Sterimol/B3: 7.39878
Sterimol/B4: 8.13688	Sterimol/L: 15.1417

Surface and Volume Properties
Accessible surface: 599.709	Positive charged surface: 395.956	Negative charged surface: 203.753	Volume: 354.125
Hydrophobic surface: 497.238	Hydrophilic surface: 102.471

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.