MMsINC Database Search


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MMsINC code: MMs00918661

Type: Neutral
Formula: C₂₀H₂₆N₂O

SMILES:

O=C(Nc1c2CCCCc2nc2c1cccc2)CCCCCC

InChI:

InChI=1/C20H26N2O/c1-2-3-4-5-14-19(23)22-20-15-10-6-8-12-17(15)21-18-13-9-7-11-16(18)20/h6,8,10,12H,2-5,7,9,11,13-14H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7337 kcal/mol

Physical Properties
Molecular Weight: 310.441 g/mol	logS: -5.53433	SlogP: 5.02244	Reactive groups: 0

Topological Properties
Globularity: 0.0497781	Sterimol/B1: 2.1963	Sterimol/B2: 4.35655	Sterimol/B3: 5.35424
Sterimol/B4: 6.87355	Sterimol/L: 17.3605

Surface and Volume Properties
Accessible surface: 611.695	Positive charged surface: 438.384	Negative charged surface: 169.391	Volume: 327.625
Hydrophobic surface: 539.119	Hydrophilic surface: 72.576

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.