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CHEMDIV-ZINC04570713

MMsINC code: MMs00938000

Type: Ionized
Formula: C₂₃H₃₅N₂O₃+

SMILES:

O(C(=O)C1CC[NH+](CC1)C(C(=O)NC1CCCCC1)c1ccc(cc1)C)CC

InChI:

InChI=1/C23H34N2O3/c1-3-28-23(27)19-13-15-25(16-14-19)21(18-11-9-17(2)10-12-18)22(26)24-20-7-5-4-6-8-20/h9-12,19-21H,3-8,13-16H2,1-2H3,(H,24,26)/p+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2726 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 387.544 g/mol	logS: -4.39381	SlogP: 2.43852	Reactive groups: 0

Topological Properties
Globularity: 0.0639047	Sterimol/B1: 3.7279	Sterimol/B2: 3.86097	Sterimol/B3: 4.64399
Sterimol/B4: 8.55922	Sterimol/L: 19.9664

Surface and Volume Properties
Accessible surface: 723.443	Positive charged surface: 552.925	Negative charged surface: 170.518	Volume: 408.75
Hydrophobic surface: 629.165	Hydrophilic surface: 94.278

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00937999
CHEMDIV-ZINC04570713