MMsINC Database Search


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MMsINC code: MMs00319885

Type: Neutral
Formula: C₁₇H₂₅FN₆

SMILES:

Fc1ccc(cc1)Cn1nnnc1C(N1CCN(CC1)C)C(C)C

InChI:

InChI=1/C17H25FN6/c1-13(2)16(23-10-8-22(3)9-11-23)17-19-20-21-24(17)12-14-4-6-15(18)7-5-14/h4-7,13,16H,8-12H2,1-3H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5178 kcal/mol

Physical Properties
Molecular Weight: 332.427 g/mol	logS: -1.7731	SlogP: 2.1669	Reactive groups: 0

Topological Properties
Globularity: 0.165605	Sterimol/B1: 2.73381	Sterimol/B2: 3.8724	Sterimol/B3: 4.24106
Sterimol/B4: 8.93621	Sterimol/L: 13.3824

Surface and Volume Properties
Accessible surface: 554.08	Positive charged surface: 367.112	Negative charged surface: 154.46	Volume: 323.75
Hydrophobic surface: 484.192	Hydrophilic surface: 69.888

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

MMs00319887
ASINEX-ZINC04230644