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COMGENEX-ZINC04883431

MMsINC code: MMs01166115

Type: Ionized
Formula: C₂₀H₃₀FN₂O₂+

SMILES:

Fc1cc(ccc1)Cn1cccc1C[NH+](CC(O)CC)CCCOC

InChI:

InChI=1/C20H29FN2O2/c1-3-20(24)16-22(10-6-12-25-2)15-19-9-5-11-23(19)14-17-7-4-8-18(21)13-17/h4-5,7-9,11,13,20,24H,3,6,10,12,14-16H2,1-2H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4799 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 349.47 g/mol	logS: -2.45582	SlogP: 2.4006	Reactive groups: 0

Topological Properties
Globularity: 0.353374	Sterimol/B1: 2.51631	Sterimol/B2: 3.3284	Sterimol/B3: 6.73611
Sterimol/B4: 8.62584	Sterimol/L: 15.0845

Surface and Volume Properties
Accessible surface: 597.855	Positive charged surface: 444.47	Negative charged surface: 153.385	Volume: 368.25
Hydrophobic surface: 526.426	Hydrophilic surface: 71.429

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01166114
COMGENEX-ZINC04883431