MMsINC Database Search


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MMsINC code: MMs01181103

Type: Neutral
Formula: C₂₁H₃₀N₂O

SMILES:

O=C(N(CC1CCC=CC1)Cc1ncccc1)CC1CCCCC1

InChI:

InChI=1/C21H30N2O/c24-21(15-18-9-3-1-4-10-18)23(16-19-11-5-2-6-12-19)17-20-13-7-8-14-22-20/h2,5,7-8,13-14,18-19H,1,3-4,6,9-12,15-17H2/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7629 kcal/mol

Physical Properties
Molecular Weight: 326.484 g/mol	logS: -4.01304	SlogP: 5.0033	Reactive groups: 0

Topological Properties
Globularity: 0.111818	Sterimol/B1: 2.76225	Sterimol/B2: 3.48755	Sterimol/B3: 3.65305
Sterimol/B4: 10.6344	Sterimol/L: 14.3247

Surface and Volume Properties
Accessible surface: 607.384	Positive charged surface: 457.38	Negative charged surface: 150.004	Volume: 352.375
Hydrophobic surface: 551.137	Hydrophilic surface: 56.247

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.