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MMsINC code: MMs03542017

Type: Neutral
Formula: C₂₀H₂₅NO

SMILES:

O(C(c1ccccc1)c1ccccc1)CCC1NCCCC1

InChI:

InChI=1/C20H25NO/c1-3-9-17(10-4-1)20(18-11-5-2-6-12-18)22-16-14-19-13-7-8-15-21-19/h1-6,9-12,19-21H,7-8,13-16H2/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4525 kcal/mol

Physical Properties
Molecular Weight: 295.426 g/mol	logS: -3.99184	SlogP: 4.4203	Reactive groups: 0

Topological Properties
Globularity: 0.102102	Sterimol/B1: 2.4932	Sterimol/B2: 3.46549	Sterimol/B3: 4.49591
Sterimol/B4: 8.5635	Sterimol/L: 15.7298

Surface and Volume Properties
Accessible surface: 590.989	Positive charged surface: 404.476	Negative charged surface: 186.513	Volume: 322
Hydrophobic surface: 575.599	Hydrophilic surface: 15.39

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs03542018
PUBCHEM-ZINC06095932