MMsINC Database Search


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MMsINC code: MMs00289920

Type: Neutral
Formula: C₁₁H₁₈N₂O

SMILES:

OC(CNCCc1ccccc1)CN

InChI:

InChI=1/C11H18N2O/c12-8-11(14)9-13-7-6-10-4-2-1-3-5-10/h1-5,11,13-14H,6-9,12H2/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2155 kcal/mol

Physical Properties
Molecular Weight: 194.278 g/mol	logS: -0.67567	SlogP: 0.13827	Reactive groups: 0

Topological Properties
Globularity: 0.0512658	Sterimol/B1: 2.24516	Sterimol/B2: 3.58019	Sterimol/B3: 3.75564
Sterimol/B4: 4.02535	Sterimol/L: 15.625

Surface and Volume Properties
Accessible surface: 455.095	Positive charged surface: 325.8	Negative charged surface: 129.295	Volume: 210.625
Hydrophobic surface: 333.292	Hydrophilic surface: 121.803

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

MMs00289921
ASINEX-ZINC03683767