MMsINC Database Search


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MMsINC code: MMs01193986

Type: Neutral
Formula: C₂₁H₂₁FN₄O

SMILES:

Fc1ccc(cc1)Cn1ccnc1CN(C(=O)C1CC1)Cc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8712 kcal/mol

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

Topological Properties
Globularity: 0.197945	Sterimol/B1: 3.63676	Sterimol/B2: 3.73202	Sterimol/B3: 6.5437
Sterimol/B4: 6.93089	Sterimol/L: 15.8508

Surface and Volume Properties
Accessible surface: 602.585	Positive charged surface: 390.618	Negative charged surface: 211.967	Volume: 354.875
Hydrophobic surface: 495.776	Hydrophilic surface: 106.809

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.