MMsINC Database Search


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MMsINC code: MMs00583746

Type: Neutral
Formula: C₁₃H₁₉NO

SMILES:

O=C(NCCc1ccccc1)C(CC)C

InChI:

InChI=1/C13H19NO/c1-3-11(2)13(15)14-10-9-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3,(H,14,15)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8512 kcal/mol

Physical Properties
Molecular Weight: 205.301 g/mol	logS: -2.5186	SlogP: 2.39137	Reactive groups: 0

Topological Properties
Globularity: 0.053307	Sterimol/B1: 2.9733	Sterimol/B2: 3.06041	Sterimol/B3: 3.5813
Sterimol/B4: 4.10728	Sterimol/L: 15.9041

Surface and Volume Properties
Accessible surface: 467.891	Positive charged surface: 306.94	Negative charged surface: 160.95	Volume: 229
Hydrophobic surface: 387.679	Hydrophilic surface: 80.212

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.