MMsINC Database Search


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MMsINC code: MMs02344072

Type: Neutral
Formula: C₁₃H₁₇NO

SMILES:

O=C(N(CC)c1cc(ccc1)C)\C=C\C

InChI:

InChI=1/C13H17NO/c1-4-7-13(15)14(5-2)12-9-6-8-11(3)10-12/h4,6-10H,5H2,1-3H3/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7017 kcal/mol

Physical Properties
Molecular Weight: 203.285 g/mol	logS: -3.10874	SlogP: 2.92402	Reactive groups: 0

Topological Properties
Globularity: 0.127527	Sterimol/B1: 2.20755	Sterimol/B2: 2.54883	Sterimol/B3: 5.2343
Sterimol/B4: 5.80312	Sterimol/L: 13.9095

Surface and Volume Properties
Accessible surface: 453.88	Positive charged surface: 285.103	Negative charged surface: 168.778	Volume: 225.125
Hydrophobic surface: 390.253	Hydrophilic surface: 63.627

Pharmacophoric Properties
Hydrogen bond donors: 0	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.