MMsINC Database Search


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MMsINC code: MMs02327903

Type: Neutral
Formula: C₁₃H₁₈N₂O

SMILES:

O=CNCC1(CCNCC1)c1ccccc1

InChI:

InChI=1/C13H18N2O/c16-11-15-10-13(6-8-14-9-7-13)12-4-2-1-3-5-12/h1-5,11,14H,6-10H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3596 kcal/mol

Physical Properties
Molecular Weight: 218.3 g/mol	logS: -1.5572	SlogP: 1.0538	Reactive groups: 0

Topological Properties
Globularity: 0.319732	Sterimol/B1: 3.30117	Sterimol/B2: 3.63385	Sterimol/B3: 3.7319
Sterimol/B4: 6.30442	Sterimol/L: 11.7257

Surface and Volume Properties
Accessible surface: 424.293	Positive charged surface: 307.101	Negative charged surface: 117.192	Volume: 224.125
Hydrophobic surface: 322.612	Hydrophilic surface: 101.681

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02327904
NCID-ZINC01697299