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COMGENEX-ZINC04720211

MMsINC code: MMs01155396

Type: Ionized
Formula: C₂₁H₂₆ClN₄O₂+

SMILES:

ClC=1C=Cc2n(C=1)c(cn2)C(CC(=O)NCC[NH+](C)C)c1ccccc1OC

InChI:

InChI=1/C21H25ClN4O2/c1-25(2)11-10-23-21(27)12-17(16-6-4-5-7-19(16)28-3)18-13-24-20-9-8-15(22)14-26(18)20/h4-9,13-14,17H,10-12H2,1-3H3,(H,23,27)/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4104 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 401.918 g/mol	logS: -3.25533	SlogP: 1.8473	Reactive groups: 0

Topological Properties
Globularity: 0.143544	Sterimol/B1: 2.86758	Sterimol/B2: 4.03696	Sterimol/B3: 6.48101
Sterimol/B4: 6.9937	Sterimol/L: 17.4996

Surface and Volume Properties
Accessible surface: 670.453	Positive charged surface: 453.903	Negative charged surface: 216.55	Volume: 392.5
Hydrophobic surface: 552.867	Hydrophilic surface: 117.586

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01155395
COMGENEX-ZINC04720211