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ALFAAESAR-ZINC04398249

MMsINC code: MMs00024795

Type: Ionized
Formula: C₂₁H₂₇N₂O₃+

SMILES:

OC1CCC2C(CC3[NH+](C2)CCc2c3[nH]c3c2cccc3)C1C(OC)=O

InChI:

InChI=1/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/p+1/t12-,15-,17-,18+,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1752 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 355.458 g/mol	logS: -2.87639	SlogP: 1.32547	Reactive groups: 0

Topological Properties
Globularity: 0.0910973	Sterimol/B1: 2.1762	Sterimol/B2: 2.33486	Sterimol/B3: 5.28719
Sterimol/B4: 8.23222	Sterimol/L: 16.0672

Surface and Volume Properties
Accessible surface: 589.954	Positive charged surface: 446.018	Negative charged surface: 138.529	Volume: 349.5
Hydrophobic surface: 496.152	Hydrophilic surface: 93.802

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 5

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:

MMs00024794
ALFAAESAR-ZINC04398249