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NCID-ZINC01693014

MMsINC code: MMs02324620

Type: Ionized
Formula: C₂₂H₂₈NO₃+

SMILES:

O(C(C)C1[NH+](CCCC1)C)C(=O)C(O)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H27NO3/c1-17(20-15-9-10-16-23(20)2)26-21(24)22(25,18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-8,11-14,17,20,25H,9-10,15-16H2,1-2H3/p+1/t17-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.76 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 354.47 g/mol	logS: -4.28683	SlogP: 2.2329	Reactive groups: 0

Topological Properties
Globularity: 0.147531	Sterimol/B1: 2.14772	Sterimol/B2: 3.52858	Sterimol/B3: 4.6888
Sterimol/B4: 9.16391	Sterimol/L: 16.0012

Surface and Volume Properties
Accessible surface: 630.606	Positive charged surface: 427.226	Negative charged surface: 203.38	Volume: 372.25
Hydrophobic surface: 548.874	Hydrophilic surface: 81.732

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

MMs02324619
NCID-ZINC01693014