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COMGENEX-ZINC04796204

MMsINC code: MMs01161817

Type: Ionized
Formula: C₂₂H₃₁N₂O+

SMILES:

OC(CCC=C)C[NH+](Cc1n(ccc1)Cc1ccccc1C)C1CC1

InChI:

InChI=1/C22H30N2O/c1-3-4-11-22(25)17-24(20-12-13-20)16-21-10-7-14-23(21)15-19-9-6-5-8-18(19)2/h3,5-10,14,20,22,25H,1,4,11-13,15-17H2,2H3/p+1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3217 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 339.503 g/mol	logS: -3.52057	SlogP: 3.25202	Reactive groups: 0

Topological Properties
Globularity: 0.148781	Sterimol/B1: 3.50801	Sterimol/B2: 3.82865	Sterimol/B3: 5.37721
Sterimol/B4: 7.71962	Sterimol/L: 16.7543

Surface and Volume Properties
Accessible surface: 654.758	Positive charged surface: 433.46	Negative charged surface: 221.298	Volume: 382.5
Hydrophobic surface: 530.149	Hydrophilic surface: 124.609

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs01161816
COMGENEX-ZINC04796204