MMsINC Database Search


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MMsINC code: MMs01800696

Type: Neutral
Formula: C₁₈H₂₄N₂O₂

SMILES:

OCCNC(C(NCCO)c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H24N2O2/c21-13-11-19-17(15-7-3-1-4-8-15)18(20-12-14-22)16-9-5-2-6-10-16/h1-10,17-22H,11-14H2/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.196 kcal/mol

Physical Properties
Molecular Weight: 300.402 g/mol	logS: -2.25514	SlogP: 1.8238	Reactive groups: 0

Topological Properties
Globularity: 0.356176	Sterimol/B1: 3.52805	Sterimol/B2: 4.84857	Sterimol/B3: 5.67019
Sterimol/B4: 6.55758	Sterimol/L: 14.2405

Surface and Volume Properties
Accessible surface: 560.453	Positive charged surface: 417.145	Negative charged surface: 143.308	Volume: 313.875
Hydrophobic surface: 476.142	Hydrophilic surface: 84.311

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01800697
IBS-ZINC02201347