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ASINEX-ZINC04400290

MMsINC code: MMs00332970

Type: Ionized
Formula: C₂₀H₃₀FN₂O₂+

SMILES:

Fc1ccc(cc1)C1(O)CC[NH+](CC1)CC(=O)NC1CCCCC1C

InChI:

InChI=1/C20H29FN2O2/c1-15-4-2-3-5-18(15)22-19(24)14-23-12-10-20(25,11-13-23)16-6-8-17(21)9-7-16/h6-9,15,18,25H,2-5,10-14H2,1H3,(H,22,24)/p+1/t15-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5363 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 349.47 g/mol	logS: -3.72224	SlogP: 1.6984	Reactive groups: 0

Topological Properties
Globularity: 0.0661944	Sterimol/B1: 2.21991	Sterimol/B2: 3.5101	Sterimol/B3: 4.3901
Sterimol/B4: 6.30544	Sterimol/L: 19.3118

Surface and Volume Properties
Accessible surface: 629.334	Positive charged surface: 457.436	Negative charged surface: 171.898	Volume: 354.75
Hydrophobic surface: 531.027	Hydrophilic surface: 98.307

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

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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Parent related molecule:

MMs00332969
ASINEX-ZINC04400290