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PUBCHEM-ZINC05160742

MMsINC code: MMs03216307

Type: Ionized
Formula: C₂₃H₃₁N₂O₄+

SMILES:

O(CC(O)C[NH+]1CCN(CC1)c1cc(C)c(cc1)C)c1ccccc1C(OC)=O

InChI:

InChI=1/C23H30N2O4/c1-17-8-9-19(14-18(17)2)25-12-10-24(11-13-25)15-20(26)16-29-22-7-5-4-6-21(22)23(27)28-3/h4-9,14,20,26H,10-13,15-16H2,1-3H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.448 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 399.511 g/mol	logS: -4.30638	SlogP: 1.23484	Reactive groups: 0

Topological Properties
Globularity: 0.0366306	Sterimol/B1: 3.47406	Sterimol/B2: 3.52759	Sterimol/B3: 5.32665
Sterimol/B4: 5.35747	Sterimol/L: 20.7889

Surface and Volume Properties
Accessible surface: 716.114	Positive charged surface: 529.95	Negative charged surface: 186.164	Volume: 408.25
Hydrophobic surface: 650.83	Hydrophilic surface: 65.284

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Parent related molecule:

MMs03216306
PUBCHEM-ZINC05160742