MMsINC Database Search


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MMsINC code: MMs00973714

Type: Neutral
Formula: C₂₀H₂₄FN₃O

SMILES:

Fc1ccccc1N1CCN(CC1)CC(O)c1cc2CCNc2cc1

InChI:

InChI=1/C20H24FN3O/c21-17-3-1-2-4-19(17)24-11-9-23(10-12-24)14-20(25)16-5-6-18-15(13-16)7-8-22-18/h1-6,13,20,22,25H,7-12,14H2/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.728 kcal/mol

Physical Properties
Molecular Weight: 341.43 g/mol	logS: -3.19969	SlogP: 2.74477	Reactive groups: 0

Topological Properties
Globularity: 0.0431032	Sterimol/B1: 2.29835	Sterimol/B2: 3.68249	Sterimol/B3: 4.45438
Sterimol/B4: 4.78879	Sterimol/L: 19.66

Surface and Volume Properties
Accessible surface: 606.225	Positive charged surface: 431.464	Negative charged surface: 174.76	Volume: 336
Hydrophobic surface: 515.696	Hydrophilic surface: 90.529

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs00973715
CHEMDIV-ZINC04959179