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MMsINC code: MMs01064674

Type: Neutral
Formula: C₁₈H₂₈N₆O₂

SMILES:

O=C1N(C=Nc2n3CCCCCc3nc12)CC(=O)NCCN(CC)CC

InChI:

InChI=1/C18H28N6O2/c1-3-22(4-2)11-9-19-15(25)12-23-13-20-17-16(18(23)26)21-14-8-6-5-7-10-24(14)17/h13H,3-12H2,1-2H3,(H,19,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0008 kcal/mol

Physical Properties
Molecular Weight: 360.462 g/mol	logS: -2.29003	SlogP: 1.44947	Reactive groups: 0

Topological Properties
Globularity: 0.0448659	Sterimol/B1: 2.49522	Sterimol/B2: 2.62554	Sterimol/B3: 5.5661
Sterimol/B4: 6.61123	Sterimol/L: 19.7755

Surface and Volume Properties
Accessible surface: 657.257	Positive charged surface: 500.529	Negative charged surface: 156.728	Volume: 355.5
Hydrophobic surface: 480.273	Hydrophilic surface: 176.984

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs01064675
CHEMDIV-ZINC06936073