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COMGENEX-ZINC06871911

MMsINC code: MMs01218947

Type: Ionized
Formula: C₂₁H₂₅N₂O₅+

SMILES:

O1c2cc(ccc2OC1)C(=O)NCC1[NH+](CCc2c1cc(OC)c(OC)c2)C

InChI:

InChI=1/C21H24N2O5/c1-23-7-6-13-8-18(25-2)19(26-3)10-15(13)16(23)11-22-21(24)14-4-5-17-20(9-14)28-12-27-17/h4-5,8-10,16H,6-7,11-12H2,1-3H3,(H,22,24)/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0739 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 385.44 g/mol	logS: -3.41214	SlogP: 1.06987	Reactive groups: 0

Topological Properties
Globularity: 0.308854	Sterimol/B1: 2.12354	Sterimol/B2: 4.65747	Sterimol/B3: 4.73774
Sterimol/B4: 10.319	Sterimol/L: 14.5012

Surface and Volume Properties
Accessible surface: 645.595	Positive charged surface: 518.877	Negative charged surface: 126.718	Volume: 365.625
Hydrophobic surface: 528.709	Hydrophilic surface: 116.886

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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:

MMs01218946
COMGENEX-ZINC06871911