MMsINC Database Search


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MMsINC code: MMs00869319

Type: Neutral
Formula: C₁₃H₁₉NO

SMILES:

O=C(Nc1ccc(cc1)CCCC)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7812 kcal/mol

Physical Properties
Molecular Weight: 205.301 g/mol	logS: -3.81568	SlogP: 3.37767	Reactive groups: 0

Topological Properties
Globularity: 0.0422476	Sterimol/B1: 2.12306	Sterimol/B2: 2.97696	Sterimol/B3: 4.2291
Sterimol/B4: 4.62408	Sterimol/L: 16.885

Surface and Volume Properties
Accessible surface: 475.299	Positive charged surface: 334.385	Negative charged surface: 140.914	Volume: 225.75
Hydrophobic surface: 389.578	Hydrophilic surface: 85.721

Pharmacophoric Properties
Hydrogen bond donors: 1	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.