MMsINC Database Search


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MMsINC code: MMs00591657

Type: Neutral
Formula: C₁₃H₁₇NO

SMILES:

O=C(NCCc1ccccc1)C=C(C)C

InChI:

InChI=1/C13H17NO/c1-11(2)10-13(15)14-9-8-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1442 kcal/mol

Physical Properties
Molecular Weight: 203.285 g/mol	logS: -2.74951	SlogP: 2.31147	Reactive groups: 0

Topological Properties
Globularity: 0.0566504	Sterimol/B1: 2.07826	Sterimol/B2: 3.08753	Sterimol/B3: 3.89241
Sterimol/B4: 5.00327	Sterimol/L: 15.7024

Surface and Volume Properties
Accessible surface: 465.987	Positive charged surface: 300.948	Negative charged surface: 165.039	Volume: 224.375
Hydrophobic surface: 420.64	Hydrophilic surface: 45.347

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.