MMsINC Database Search


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MMsINC code: MMs02943979

Type: Neutral
Formula: C₁₃H₁₈N₂O

SMILES:

O=C(NCc1ccccc1)CN1CCCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1303 kcal/mol

Physical Properties
Molecular Weight: 218.3 g/mol	logS: -1.98128	SlogP: 1.665	Reactive groups: 0

Topological Properties
Globularity: 0.0545865	Sterimol/B1: 2.46749	Sterimol/B2: 3.5583	Sterimol/B3: 3.72215
Sterimol/B4: 4.18053	Sterimol/L: 15.5373

Surface and Volume Properties
Accessible surface: 478.325	Positive charged surface: 341.47	Negative charged surface: 136.855	Volume: 231.5
Hydrophobic surface: 427.341	Hydrophilic surface: 50.984

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules

MMs02943980
PUBCHEM-ZINC02860884