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MMsINC code: MMs01444010

Type: Neutral
Formula: C₁₈H₂₂FN₅O

SMILES:

Fc1ccc(cc1)C(NC(=O)CN1CCN(CC1)c1ncccn1)C

InChI:

InChI=1/C18H22FN5O/c1-14(15-3-5-16(19)6-4-15)22-17(25)13-23-9-11-24(12-10-23)18-20-7-2-8-21-18/h2-8,14H,9-13H2,1H3,(H,22,25)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.547 kcal/mol

Physical Properties
Molecular Weight: 343.406 g/mol	logS: -3.42628	SlogP: 1.7106	Reactive groups: 0

Topological Properties
Globularity: 0.051534	Sterimol/B1: 2.02	Sterimol/B2: 4.2233	Sterimol/B3: 4.32966
Sterimol/B4: 5.69217	Sterimol/L: 19.9869

Surface and Volume Properties
Accessible surface: 617.994	Positive charged surface: 448.87	Negative charged surface: 169.124	Volume: 326.75
Hydrophobic surface: 532.507	Hydrophilic surface: 85.487

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01444011
ENAMINE-ZINC03440871