MMsINC Database Search


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MMsINC code: MMs02842094

Type: Neutral
Formula: C₂₀H₂₆N₂O

SMILES:

O(C(c1ccc(cc1)C)c1ccccc1)CCNN1CCCC1

InChI:

InChI=1/C20H26N2O/c1-17-9-11-19(12-10-17)20(18-7-3-2-4-8-18)23-16-13-21-22-14-5-6-15-22/h2-4,7-12,20-21H,5-6,13-16H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6396 kcal/mol

Physical Properties
Molecular Weight: 310.441 g/mol	logS: -3.65352	SlogP: 3.79692	Reactive groups: 0

Topological Properties
Globularity: 0.132724	Sterimol/B1: 2.42054	Sterimol/B2: 3.71993	Sterimol/B3: 5.21198
Sterimol/B4: 9.59862	Sterimol/L: 16.0314

Surface and Volume Properties
Accessible surface: 629.282	Positive charged surface: 441.458	Negative charged surface: 187.824	Volume: 337.875
Hydrophobic surface: 624.541	Hydrophilic surface: 4.741

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.