MMsINC Database Search


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MMsINC code: MMs03223159

Type: Neutral
Formula: C₁₃H₁₃NO

SMILES:

O=C(NCc1c2c(ccc1)cccc2)C

InChI:

InChI=1/C13H13NO/c1-10(15)14-9-12-7-4-6-11-5-2-3-8-13(11)12/h2-8H,9H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7274 kcal/mol

Physical Properties
Molecular Weight: 199.253 g/mol	logS: -3.41625	SlogP: 2.7423	Reactive groups: 0

Topological Properties
Globularity: 0.093719	Sterimol/B1: 2.25673	Sterimol/B2: 4.24736	Sterimol/B3: 4.35997
Sterimol/B4: 5.59419	Sterimol/L: 12.4755

Surface and Volume Properties
Accessible surface: 427.675	Positive charged surface: 238.789	Negative charged surface: 178.188	Volume: 208.25
Hydrophobic surface: 371.709	Hydrophilic surface: 55.966

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.