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MMsINC code: MMs01204388

Type: Ionized
Formula: C₂₀H₂₉N₄O₂+

SMILES:

O(C)c1ccc(-n2nc(CC)c(C(=O)N3CC[NH+](CC3)C)c2CC)cc1

InChI:

InChI=1/C20H28N4O2/c1-5-17-19(20(25)23-13-11-22(3)12-14-23)18(6-2)24(21-17)15-7-9-16(26-4)10-8-15/h7-10H,5-6,11-14H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4878 kcal/mol

Physical Properties
Molecular Weight: 357.478 g/mol	logS: -2.68197	SlogP: 0.97614	Reactive groups: 0

Topological Properties
Globularity: 0.106891	Sterimol/B1: 2.45071	Sterimol/B2: 3.83966	Sterimol/B3: 4.92049
Sterimol/B4: 10.0818	Sterimol/L: 17.0844

Surface and Volume Properties
Accessible surface: 642.222	Positive charged surface: 509.014	Negative charged surface: 133.208	Volume: 368.875
Hydrophobic surface: 520.78	Hydrophilic surface: 121.442

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs01204387
COMGENEX-ZINC06771425