MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03542015

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4183 kcal/mol

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

Topological Properties
Globularity: 0.126962	Sterimol/B1: 2.47849	Sterimol/B2: 3.63788	Sterimol/B3: 4.08777
Sterimol/B4: 9.00627	Sterimol/L: 15.306

Surface and Volume Properties
Accessible surface: 592.657	Positive charged surface: 401.614	Negative charged surface: 191.043	Volume: 319.375
Hydrophobic surface: 576.514	Hydrophilic surface: 16.143

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

search links for this molecule:

Ions/Tautomers related molecules

MMs03542016
PUBCHEM-ZINC06095931