MMsINC Database Search


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MMsINC code: MMs00060353

Type: Neutral
Formula: C₁₃H₁₉NO

SMILES:

O=C(NCc1ccc(cc1)C)CC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.9134 kcal/mol

Physical Properties
Molecular Weight: 205.301 g/mol	logS: -3.2445	SlogP: 2.92372	Reactive groups: 0

Topological Properties
Globularity: 0.0626935	Sterimol/B1: 2.50506	Sterimol/B2: 3.24617	Sterimol/B3: 3.98235
Sterimol/B4: 4.38435	Sterimol/L: 15.7626

Surface and Volume Properties
Accessible surface: 477.9	Positive charged surface: 318.535	Negative charged surface: 159.365	Volume: 227.125
Hydrophobic surface: 391.736	Hydrophilic surface: 86.164

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.