MMsINC Database Search


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

MMsINC code: MMs00274583

Type: Neutral
Formula: C₁₅H₂₄N₂O

SMILES:

OCCCNC1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C15H24N2O/c18-12-4-9-16-15-7-10-17(11-8-15)13-14-5-2-1-3-6-14/h1-3,5-6,15-16,18H,4,7-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7728 kcal/mol

Physical Properties
Molecular Weight: 248.37 g/mol	logS: -1.57488	SlogP: 1.8894	Reactive groups: 0

Topological Properties
Globularity: 0.0659275	Sterimol/B1: 2.51628	Sterimol/B2: 3.14305	Sterimol/B3: 3.96318
Sterimol/B4: 6.55596	Sterimol/L: 16.6079

Surface and Volume Properties
Accessible surface: 529.133	Positive charged surface: 401.452	Negative charged surface: 127.682	Volume: 268.75
Hydrophobic surface: 454.328	Hydrophilic surface: 74.805

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00274584
ASINEX-ZINC02545014