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COMGENEX-ZINC06769792

MMsINC code: MMs01203141

Type: Neutral
Formula: C₂₂H₃₃N₂O₃+

SMILES:

O1c2cc(ccc2OC1)CN(C(=O)C1CCCCC1)CC1[NH+](CCC1)CC

InChI:

InChI=1/C22H32N2O3/c1-2-23-12-6-9-19(23)15-24(22(25)18-7-4-3-5-8-18)14-17-10-11-20-21(13-17)27-16-26-20/h10-11,13,18-19H,2-9,12,14-16H2,1H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4063 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 373.517 g/mol	logS: -3.98773	SlogP: 2.6578	Reactive groups: 0

Topological Properties
Globularity: 0.216841	Sterimol/B1: 2.34573	Sterimol/B2: 2.60712	Sterimol/B3: 6.67464
Sterimol/B4: 9.40168	Sterimol/L: 15.1272

Surface and Volume Properties
Accessible surface: 629.16	Positive charged surface: 476.115	Negative charged surface: 153.045	Volume: 386.625
Hydrophobic surface: 522.512	Hydrophilic surface: 106.648

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules

MMs01203142
COMGENEX-ZINC06769792