MMsINC Database Search


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MMsINC code: MMs02306313

Type: Neutral
Formula: C₁₃H₂₂N₂O

SMILES:

O(CCN(CC)CC)c1ccc(cc1)CN

InChI:

InChI=1/C13H22N2O/c1-3-15(4-2)9-10-16-13-7-5-12(11-14)6-8-13/h5-8H,3-4,9-11,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8862 kcal/mol

Physical Properties
Molecular Weight: 222.332 g/mol	logS: -1.65249	SlogP: 2.1323	Reactive groups: 0

Topological Properties
Globularity: 0.0906469	Sterimol/B1: 2.16717	Sterimol/B2: 2.53482	Sterimol/B3: 5.31434
Sterimol/B4: 5.93434	Sterimol/L: 14.6927

Surface and Volume Properties
Accessible surface: 503.307	Positive charged surface: 377.773	Negative charged surface: 125.534	Volume: 247
Hydrophobic surface: 381.911	Hydrophilic surface: 121.396

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules

MMs02306314
NCID-ZINC01670262