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MMsINC code: MMs00895522

Type: Neutral
Formula: C₂₀H₂₈N₄O₂

SMILES:

O1CCN(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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3443 kcal/mol

Physical Properties
Molecular Weight: 356.47 g/mol	logS: -3.50523	SlogP: 2.699	Reactive groups: 0

Topological Properties
Globularity: 0.0285726	Sterimol/B1: 3.45905	Sterimol/B2: 3.81176	Sterimol/B3: 3.93889
Sterimol/B4: 4.86497	Sterimol/L: 20.3627

Surface and Volume Properties
Accessible surface: 647.187	Positive charged surface: 501.85	Negative charged surface: 145.337	Volume: 356.25
Hydrophobic surface: 560.858	Hydrophilic surface: 86.329

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs00895523
CHEMDIV-ZINC02941135