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MMsINC code: MMs03470834

Type: Neutral
Formula: C₁₈H₂₆N₄O₂

SMILES:

O1C(CCC1n1c2nccc(NC3CCCCCC3)c2nc1)CO

InChI:

InChI=1/C18H26N4O2/c23-11-14-7-8-16(24-14)22-12-20-17-15(9-10-19-18(17)22)21-13-5-3-1-2-4-6-13/h9-10,12-14,16,23H,1-8,11H2,(H,19,21)/t14-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.765 kcal/mol

Physical Properties
Molecular Weight: 330.432 g/mol	logS: -3.83354	SlogP: 3.3314	Reactive groups: 0

Topological Properties
Globularity: 0.0472024	Sterimol/B1: 3.42737	Sterimol/B2: 3.47381	Sterimol/B3: 3.75448
Sterimol/B4: 5.31533	Sterimol/L: 18.291

Surface and Volume Properties
Accessible surface: 595.3	Positive charged surface: 475.789	Negative charged surface: 119.511	Volume: 327
Hydrophobic surface: 484.849	Hydrophilic surface: 110.451

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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: no related molecules available.