MMsINC Database Search


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MMsINC code: MMs02338343

Type: Neutral
Formula: C₁₃H₁₉NO

SMILES:

O=C(N(CC)CC)c1ccccc1CC

InChI:

InChI=1/C13H19NO/c1-4-11-9-7-8-10-12(11)13(15)14(5-2)6-3/h7-10H,4-6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8019 kcal/mol

Physical Properties
Molecular Weight: 205.301 g/mol	logS: -3.06858	SlogP: 2.73097	Reactive groups: 0

Topological Properties
Globularity: 0.269988	Sterimol/B1: 2.55166	Sterimol/B2: 4.01413	Sterimol/B3: 4.39116
Sterimol/B4: 7.51718	Sterimol/L: 11.7588

Surface and Volume Properties
Accessible surface: 429.304	Positive charged surface: 281.16	Negative charged surface: 148.144	Volume: 228.75
Hydrophobic surface: 351.505	Hydrophilic surface: 77.799

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.