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MMsINC code: MMs01899408

Type: Neutral
Formula: C₂₀H₃₂N₂O

SMILES:

O(Cc1ccccc1)C(CN1CCCCC1)CN1CCCCC1

InChI:

InChI=1/C20H32N2O/c1-4-10-19(11-5-1)18-23-20(16-21-12-6-2-7-13-21)17-22-14-8-3-9-15-22/h1,4-5,10-11,20H,2-3,6-9,12-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.847 kcal/mol

Physical Properties
Molecular Weight: 316.489 g/mol	logS: -2.80516	SlogP: 3.81	Reactive groups: 0

Topological Properties
Globularity: 0.131146	Sterimol/B1: 3.23886	Sterimol/B2: 3.81383	Sterimol/B3: 4.10165
Sterimol/B4: 9.82188	Sterimol/L: 15.7494

Surface and Volume Properties
Accessible surface: 611.837	Positive charged surface: 469.569	Negative charged surface: 142.268	Volume: 349.5
Hydrophobic surface: 603.06	Hydrophilic surface: 8.777

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01899409
IBS-ZINC04832887