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NCID-ZINC01635139

MMsINC code: MMs02278953

Type: Ionized
Formula: C₂₁H₂₆ClN₂O₂+

SMILES:

Clc1cc2Oc3c(cccc3C)C(NC(=O)CC[NH+](CC)CC)c2cc1

InChI:

InChI=1/C21H25ClN2O2/c1-4-24(5-2)12-11-19(25)23-20-16-10-9-15(22)13-18(16)26-21-14(3)7-6-8-17(20)21/h6-10,13,20H,4-5,11-12H2,1-3H3,(H,23,25)/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7693 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 373.904 g/mol	logS: -5.15246	SlogP: 3.37002	Reactive groups: 0

Topological Properties
Globularity: 0.0944158	Sterimol/B1: 2.95554	Sterimol/B2: 3.91756	Sterimol/B3: 5.34976
Sterimol/B4: 9.52905	Sterimol/L: 16.0228

Surface and Volume Properties
Accessible surface: 671.389	Positive charged surface: 412.986	Negative charged surface: 258.403	Volume: 374.875
Hydrophobic surface: 579.628	Hydrophilic surface: 91.761

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

MMs02278952
NCID-ZINC01635139