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MMsINC code: MMs00895523

Type: Ionized
Formula: C₂₀H₂₉N₄O₂+

SMILES:

O1CC[NH+](CC1)CCNC(=O)c1cc2ncn(c2cc1)C1CCCCC1

InChI:

InChI=1/C20H28N4O2/c25-20(21-8-9-23-10-12-26-13-11-23)16-6-7-19-18(14-16)22-15-24(19)17-4-2-1-3-5-17/h6-7,14-15,17H,1-5,8-13H2,(H,21,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5745 kcal/mol

Physical Properties
Molecular Weight: 357.478 g/mol	logS: -3.48084	SlogP: 1.2819	Reactive groups: 0

Topological Properties
Globularity: 0.0322737	Sterimol/B1: 3.24173	Sterimol/B2: 3.47156	Sterimol/B3: 3.91442
Sterimol/B4: 4.98275	Sterimol/L: 20.6176

Surface and Volume Properties
Accessible surface: 656.667	Positive charged surface: 521.658	Negative charged surface: 135.009	Volume: 364.125
Hydrophobic surface: 547.403	Hydrophilic surface: 109.264

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00895522
CHEMDIV-ZINC02941135