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COMGENEX-ZINC06833322

MMsINC code: MMs01212614

Type: Neutral
Formula: C₂₁H₃₀N₃O₃+

SMILES:

O1CC(N(C(=O)c2ccccc2)C12CCCCC2)C(=O)N1CC[NH+](CC1)C

InChI:

InChI=1/C21H29N3O3/c1-22-12-14-23(15-13-22)20(26)18-16-27-21(10-6-3-7-11-21)24(18)19(25)17-8-4-2-5-9-17/h2,4-5,8-9,18H,3,6-7,10-16H2,1H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.83 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 372.489 g/mol	logS: -3.33252	SlogP: 0.5449	Reactive groups: 0

Topological Properties
Globularity: 0.13813	Sterimol/B1: 2.5964	Sterimol/B2: 3.65074	Sterimol/B3: 3.97226
Sterimol/B4: 8.15926	Sterimol/L: 16.0216

Surface and Volume Properties
Accessible surface: 602.748	Positive charged surface: 483.246	Negative charged surface: 119.501	Volume: 373
Hydrophobic surface: 522.291	Hydrophilic surface: 80.457

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

MMs01212615
COMGENEX-ZINC06833322