MMsINC Database Search


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MMsINC code: MMs00266807

Type: Neutral
Formula: C₂₁H₃₀N₂O

SMILES:

O(CCCCCC)c1ccc(cc1)-c1ncc(cn1)CCCCC

InChI:

InChI=1/C21H30N2O/c1-3-5-7-9-15-24-20-13-11-19(12-14-20)21-22-16-18(17-23-21)10-8-6-4-2/h11-14,16-17H,3-10,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2531 kcal/mol

Physical Properties
Molecular Weight: 326.484 g/mol	logS: -7.31977	SlogP: 5.83537	Reactive groups: 0

Topological Properties
Globularity: 0.0164191	Sterimol/B1: 2.71089	Sterimol/B2: 3.21826	Sterimol/B3: 3.70473
Sterimol/B4: 5.70238	Sterimol/L: 25.0259

Surface and Volume Properties
Accessible surface: 700.139	Positive charged surface: 524.095	Negative charged surface: 170.509	Volume: 360.5
Hydrophobic surface: 624.173	Hydrophilic surface: 75.966

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.