MMsINC Database Search


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MMsINC code: MMs02481621

Type: Neutral
Formula: C₂₀H₂₆N₂O

SMILES:

O1CCN(NC(Cc2ccccc2)C)C(C)C1c1ccccc1

InChI:

InChI=1/C20H26N2O/c1-16(15-18-9-5-3-6-10-18)21-22-13-14-23-20(17(22)2)19-11-7-4-8-12-19/h3-12,16-17,20-21H,13-15H2,1-2H3/t16-,17-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.302 kcal/mol

Physical Properties
Molecular Weight: 310.441 g/mol	logS: -3.49195	SlogP: 3.67967	Reactive groups: 0

Topological Properties
Globularity: 0.16346	Sterimol/B1: 2.19305	Sterimol/B2: 5.26575	Sterimol/B3: 5.28139
Sterimol/B4: 6.87133	Sterimol/L: 13.53

Surface and Volume Properties
Accessible surface: 566.867	Positive charged surface: 377.102	Negative charged surface: 189.765	Volume: 331.375
Hydrophobic surface: 524.058	Hydrophilic surface: 42.809

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.