MMsINC Database Search


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

MMsINC code: MMs00390045

Type: Neutral
Formula: C₂₀H₃₂N₂O

SMILES:

O=C(NC1CCN(CC1)Cc1ccccc1)C(CCC)CCC

InChI:

InChI=1/C20H32N2O/c1-3-8-18(9-4-2)20(23)21-19-12-14-22(15-13-19)16-17-10-6-5-7-11-17/h5-7,10-11,18-19H,3-4,8-9,12-16H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7791 kcal/mol

Physical Properties
Molecular Weight: 316.489 g/mol	logS: -4.45306	SlogP: 4.25	Reactive groups: 0

Topological Properties
Globularity: 0.0568952	Sterimol/B1: 2.89056	Sterimol/B2: 4.26067	Sterimol/B3: 4.28069
Sterimol/B4: 6.12425	Sterimol/L: 18.2051

Surface and Volume Properties
Accessible surface: 632.448	Positive charged surface: 460.149	Negative charged surface: 172.3	Volume: 350.75
Hydrophobic surface: 546.335	Hydrophilic surface: 86.113

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00390046
ASINEX-ZINC04866621