MMsINC Database Search


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MMsINC code: MMs02714179

Type: Neutral
Formula: C₁₃H₁₉NO

SMILES:

O=C(N(CC)c1ccccc1C)CCC

InChI:

InChI=1/C13H19NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h6-7,9-10H,4-5,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6984 kcal/mol

Physical Properties
Molecular Weight: 205.301 g/mol	logS: -2.69301	SlogP: 3.14802	Reactive groups: 0

Topological Properties
Globularity: 0.192154	Sterimol/B1: 3.38966	Sterimol/B2: 3.55235	Sterimol/B3: 4.39081
Sterimol/B4: 5.34196	Sterimol/L: 13.4226

Surface and Volume Properties
Accessible surface: 444.088	Positive charged surface: 291.62	Negative charged surface: 152.468	Volume: 229.5
Hydrophobic surface: 378.716	Hydrophilic surface: 65.372

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.