MMsINC Database Search


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MMsINC code: MMs02215223

Type: Neutral
Formula: C₁₃H₁₃NO

SMILES:

Oc1ccc(cc1N)Cc1ccccc1

InChI:

InChI=1/C13H13NO/c14-12-9-11(6-7-13(12)15)8-10-4-2-1-3-5-10/h1-7,9,15H,8,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2984 kcal/mol

Physical Properties
Molecular Weight: 199.253 g/mol	logS: -2.86019	SlogP: 2.56517	Reactive groups: 0

Topological Properties
Globularity: 0.123825	Sterimol/B1: 2.16559	Sterimol/B2: 3.64304	Sterimol/B3: 4.48644
Sterimol/B4: 4.88385	Sterimol/L: 12.4633

Surface and Volume Properties
Accessible surface: 419.761	Positive charged surface: 261.772	Negative charged surface: 157.989	Volume: 205.125
Hydrophobic surface: 315.907	Hydrophilic surface: 103.854

Pharmacophoric Properties
Hydrogen bond donors: 2	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.