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CHEMDIV-ZINC04716301

MMsINC code: MMs00944238

Type: Ionized
Formula: C₂₄H₃₄NO₃+

SMILES:

O1CC[NH+](CC1)CC(C(O)(CCC)c1ccc(OCC)cc1)c1ccccc1

InChI:

InChI=1/C24H33NO3/c1-3-14-24(26,21-10-12-22(13-11-21)28-4-2)23(20-8-6-5-7-9-20)19-25-15-17-27-18-16-25/h5-13,23,26H,3-4,14-19H2,1-2H3/p+1/t23-,24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.777 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 384.54 g/mol	logS: -4.4466	SlogP: 3.0834	Reactive groups: 0

Topological Properties
Globularity: 0.137931	Sterimol/B1: 2.21141	Sterimol/B2: 3.74442	Sterimol/B3: 4.53064
Sterimol/B4: 11.291	Sterimol/L: 16.8177

Surface and Volume Properties
Accessible surface: 697.896	Positive charged surface: 525.045	Negative charged surface: 172.851	Volume: 413.125
Hydrophobic surface: 604.967	Hydrophilic surface: 92.929

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00944237
CHEMDIV-ZINC04716301