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IFLAB-ZINC04279985

MMsINC code: MMs02035871

Type: Ionized
Formula: C₁₇H₂₇ClN₃O₃+

SMILES:

Clc1ccc(NC(=O)CC([NH2+]CCC[NH+](CC)CC)C(=O)[O-])cc1

InChI:

InChI=1/C17H26ClN3O3/c1-3-21(4-2)11-5-10-19-15(17(23)24)12-16(22)20-14-8-6-13(18)7-9-14/h6-9,15,19H,3-5,10-12H2,1-2H3,(H,20,22)(H,23,24)/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2576 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 356.874 g/mol	logS: -2.93171	SlogP: -1.3347	Reactive groups: 0

Topological Properties
Globularity: 0.0475124	Sterimol/B1: 2.14677	Sterimol/B2: 5.29029	Sterimol/B3: 5.91929
Sterimol/B4: 6.02745	Sterimol/L: 18.5123

Surface and Volume Properties
Accessible surface: 658.775	Positive charged surface: 406.384	Negative charged surface: 252.391	Volume: 351.25
Hydrophobic surface: 478.588	Hydrophilic surface: 180.187

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 2
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:

MMs02035870
IFLAB-ZINC04279985