MMsINC Database Search


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MMsINC code: MMs00490959

Type: Neutral
Formula: C₁₄H₁₃NO

SMILES:

Oc1cc(N2Cc3c(C2)cccc3)ccc1

InChI:

InChI=1/C14H13NO/c16-14-7-3-6-13(8-14)15-9-11-4-1-2-5-12(11)10-15/h1-8,16H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.883 kcal/mol

Physical Properties
Molecular Weight: 211.264 g/mol	logS: -2.84064	SlogP: 3.4452	Reactive groups: 0

Topological Properties
Globularity: 0.0218171	Sterimol/B1: 2.26621	Sterimol/B2: 3.05123	Sterimol/B3: 3.45956
Sterimol/B4: 4.55888	Sterimol/L: 13.4643

Surface and Volume Properties
Accessible surface: 418.749	Positive charged surface: 256.9	Negative charged surface: 161.85	Volume: 214.125
Hydrophobic surface: 352.898	Hydrophilic surface: 65.851

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.