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COMGENEX-ZINC06835140

MMsINC code: MMs01214014

Type: Tautomer
Formula: C₂₀H₂₈ClN₃O₃

SMILES:

Clc1ccc(cc1)C(=O)N1C(COC12CCCCC2)C(=O)NCCN(C)C

InChI:

InChI=1/C20H28ClN3O3/c1-23(2)13-12-22-18(25)17-14-27-20(10-4-3-5-11-20)24(17)19(26)15-6-8-16(21)9-7-15/h6-9,17H,3-5,10-14H2,1-2H3,(H,22,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=298.548 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 393.915 g/mol	logS: -4.04835	SlogP: 2.5192	Reactive groups: 0

Topological Properties
Globularity: 0.0881825	Sterimol/B1: 3.30289	Sterimol/B2: 4.45076	Sterimol/B3: 4.5111
Sterimol/B4: 6.83533	Sterimol/L: 16.4262

Surface and Volume Properties
Accessible surface: 611.357	Positive charged surface: 431.076	Negative charged surface: 180.281	Volume: 369.375
Hydrophobic surface: 570.295	Hydrophilic surface: 41.062

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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:

MMs01214013
COMGENEX-ZINC06835140