MMsINC Database Search


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MMsINC code: MMs00530409

Type: Neutral
Formula: C₁₈H₁₈FN₅O₃

SMILES:

Fc1ccc(cc1)C=1N(c2n(c3c(n2)N(C)C(=O)N(C)C3=O)C=1)CCCO

InChI:

InChI=1/C18H18FN5O3/c1-21-15-14(16(26)22(2)18(21)27)24-10-13(11-4-6-12(19)7-5-11)23(8-3-9-25)17(24)20-15/h4-7,10,25H,3,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9361 kcal/mol

Physical Properties
Molecular Weight: 371.372 g/mol	logS: -3.76655	SlogP: 1.822	Reactive groups: 0

Topological Properties
Globularity: 0.0548555	Sterimol/B1: 3.09776	Sterimol/B2: 3.26598	Sterimol/B3: 3.93416
Sterimol/B4: 7.50971	Sterimol/L: 16.0094

Surface and Volume Properties
Accessible surface: 605.107	Positive charged surface: 417.534	Negative charged surface: 187.573	Volume: 331.125
Hydrophobic surface: 442.391	Hydrophilic surface: 162.716

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.