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MMsINC code: MMs01219790

Type: Ionized
Formula: C₂₀H₂₈ClN₄O+

SMILES:

Clc1cc(-n2nc(CCC)c(C(=O)N3CC[NH+](CC3)C)c2CC)ccc1

InChI:

InChI=1/C20H27ClN4O/c1-4-7-17-19(20(26)24-12-10-23(3)11-13-24)18(5-2)25(22-17)16-9-6-8-15(21)14-16/h6,8-9,14H,4-5,7,10-13H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7332 kcal/mol

Physical Properties
Molecular Weight: 375.924 g/mol	logS: -3.8811	SlogP: 2.01104	Reactive groups: 0

Topological Properties
Globularity: 0.163005	Sterimol/B1: 2.12841	Sterimol/B2: 3.90451	Sterimol/B3: 4.68941
Sterimol/B4: 11.0594	Sterimol/L: 15.6067

Surface and Volume Properties
Accessible surface: 649.675	Positive charged surface: 440.403	Negative charged surface: 209.272	Volume: 375.625
Hydrophobic surface: 536.558	Hydrophilic surface: 113.117

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

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Parent related molecule:

MMs01219789
COMGENEX-ZINC06873002