MMsINC Database Search


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MMsINC code: MMs00790482

Type: Neutral
Formula: C₂₀H₂₆N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)N1CCCc2c1cccc2)C1CCCCC1

InChI:

InChI=1/C20H26N2O2/c23-19-13-16(14-22(19)17-9-2-1-3-10-17)20(24)21-12-6-8-15-7-4-5-11-18(15)21/h4-5,7,11,16-17H,1-3,6,8-10,12-14H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4912 kcal/mol

Physical Properties
Molecular Weight: 326.44 g/mol	logS: -3.19158	SlogP: 3.14697	Reactive groups: 0

Topological Properties
Globularity: 0.0488784	Sterimol/B1: 2.55425	Sterimol/B2: 3.48178	Sterimol/B3: 3.78598
Sterimol/B4: 7.35302	Sterimol/L: 16.1283

Surface and Volume Properties
Accessible surface: 572.203	Positive charged surface: 414.996	Negative charged surface: 157.206	Volume: 328.875
Hydrophobic surface: 531.524	Hydrophilic surface: 40.679

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.