MMsINC Database Search


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MMsINC code: MMs01830859

Type: Neutral
Formula: C₁₈H₂₂FN₅O₃

SMILES:

Fc1ccc(cc1)Cn1c2c(nc1NC(CC)CO)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C18H22FN5O3/c1-4-13(10-25)20-17-21-15-14(16(26)23(3)18(27)22(15)2)24(17)9-11-5-7-12(19)8-6-11/h5-8,13,25H,4,9-10H2,1-3H3,(H,20,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.8752 kcal/mol

Physical Properties
Molecular Weight: 375.404 g/mol	logS: -3.47585	SlogP: 2.1615	Reactive groups: 0

Topological Properties
Globularity: 0.185581	Sterimol/B1: 1.99413	Sterimol/B2: 4.21406	Sterimol/B3: 5.98431
Sterimol/B4: 8.96517	Sterimol/L: 13.9102

Surface and Volume Properties
Accessible surface: 604.56	Positive charged surface: 439.032	Negative charged surface: 165.528	Volume: 344
Hydrophobic surface: 460.515	Hydrophilic surface: 144.045

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.