MMsINC Database Search


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MMsINC code: MMs01153719

Type: Ionized
Formula: C₂₄H₂₈ClN₄O+

SMILES:

Clc1ccccc1-c1nn(-c2ccc(cc2C)C)c(c1)C(=O)N1CC[NH+](CC1)CC

InChI:

InChI=1/C24H27ClN4O/c1-4-27-11-13-28(14-12-27)24(30)23-16-21(19-7-5-6-8-20(19)25)26-29(23)22-10-9-17(2)15-18(22)3/h5-10,15-16H,4,11-14H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.383 kcal/mol

Physical Properties
Molecular Weight: 423.968 g/mol	logS: -5.84526	SlogP: 3.17014	Reactive groups: 0

Topological Properties
Globularity: 0.175877	Sterimol/B1: 2.09824	Sterimol/B2: 3.95997	Sterimol/B3: 7.08182
Sterimol/B4: 7.79752	Sterimol/L: 17.2573

Surface and Volume Properties
Accessible surface: 682.51	Positive charged surface: 424.551	Negative charged surface: 257.959	Volume: 422.375
Hydrophobic surface: 600.696	Hydrophilic surface: 81.814

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01153718
COMGENEX-ZINC04709475