MMsINC Database Search


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MMsINC code: MMs03473359

Type: Neutral
Formula: C₂₀H₂₆N₂O₂

SMILES:

O(CC)c1ccc(cc1)C1N(CCn2c1ccc2)C(=O)CCCC

InChI:

InChI=1/C20H26N2O2/c1-3-5-8-19(23)22-15-14-21-13-6-7-18(21)20(22)16-9-11-17(12-10-16)24-4-2/h6-7,9-13,20H,3-5,8,14-15H2,1-2H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7647 kcal/mol

Physical Properties
Molecular Weight: 326.44 g/mol	logS: -3.44907	SlogP: 4.3705	Reactive groups: 0

Topological Properties
Globularity: 0.143275	Sterimol/B1: 2.1783	Sterimol/B2: 3.29229	Sterimol/B3: 4.77187
Sterimol/B4: 12.5307	Sterimol/L: 13.7721

Surface and Volume Properties
Accessible surface: 611.237	Positive charged surface: 446.333	Negative charged surface: 164.904	Volume: 337.375
Hydrophobic surface: 524.307	Hydrophilic surface: 86.93

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.