MMsINC Database Search


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MMsINC code: MMs00108443

Type: Neutral
Formula: C₁₃H₁₈N₂O

SMILES:

O=C(N1CCCC1)c1ccc(N(C)C)cc1

InChI:

InChI=1/C13H18N2O/c1-14(2)12-7-5-11(6-8-12)13(16)15-9-3-4-10-15/h5-8H,3-4,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5723 kcal/mol

Physical Properties
Molecular Weight: 218.3 g/mol	logS: -1.90481	SlogP: 1.9886	Reactive groups: 0

Topological Properties
Globularity: 0.0385368	Sterimol/B1: 3.01541	Sterimol/B2: 3.25494	Sterimol/B3: 3.76408
Sterimol/B4: 4.473	Sterimol/L: 14.3009

Surface and Volume Properties
Accessible surface: 448.568	Positive charged surface: 349.702	Negative charged surface: 98.8664	Volume: 228
Hydrophobic surface: 412.326	Hydrophilic surface: 36.242

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.