MMsINC Database Search


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MMsINC code: MMs00784615

Type: Neutral
Formula: C₁₃H₁₉NO

SMILES:

O=C(NCCCc1ccccc1)C(C)C

InChI:

InChI=1/C13H19NO/c1-11(2)13(15)14-10-6-9-12-7-4-3-5-8-12/h3-5,7-8,11H,6,9-10H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.0554 kcal/mol

Physical Properties
Molecular Weight: 205.301 g/mol	logS: -2.20515	SlogP: 2.39137	Reactive groups: 0

Topological Properties
Globularity: 0.0606142	Sterimol/B1: 2.02623	Sterimol/B2: 3.15062	Sterimol/B3: 3.73661
Sterimol/B4: 5.08702	Sterimol/L: 15.7665

Surface and Volume Properties
Accessible surface: 473.976	Positive charged surface: 316.165	Negative charged surface: 157.811	Volume: 229.375
Hydrophobic surface: 396.949	Hydrophilic surface: 77.027

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.