MMsINC Database Search


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MMsINC code: MMs02877821

Type: Neutral
Formula: C₁₃H₁₇NO

SMILES:

O=C(N(CC)c1ccccc1C)C(C)=C

InChI:

InChI=1/C13H17NO/c1-5-14(13(15)10(2)3)12-9-7-6-8-11(12)4/h6-9H,2,5H2,1,3-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9272 kcal/mol

Physical Properties
Molecular Weight: 203.285 g/mol	logS: -2.48184	SlogP: 2.92402	Reactive groups: 0

Topological Properties
Globularity: 0.56058	Sterimol/B1: 3.70614	Sterimol/B2: 3.71108	Sterimol/B3: 4.47329
Sterimol/B4: 5.32482	Sterimol/L: 10.0396

Surface and Volume Properties
Accessible surface: 405.921	Positive charged surface: 247.007	Negative charged surface: 158.915	Volume: 221.5
Hydrophobic surface: 334.517	Hydrophilic surface: 71.404

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.