MMsINC Database Search


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MMsINC code: MMs00839527

Type: Neutral
Formula: C₁₄H₁₃NO

SMILES:

Oc1ccc(N2Cc3c(C2)cccc3)cc1

InChI:

InChI=1/C14H13NO/c16-14-7-5-13(6-8-14)15-9-11-3-1-2-4-12(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)=115.432 kcal/mol

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

Topological Properties
Globularity: 0.0205469	Sterimol/B1: 2.26905	Sterimol/B2: 3.10132	Sterimol/B3: 3.25628
Sterimol/B4: 4.63891	Sterimol/L: 14.1407

Surface and Volume Properties
Accessible surface: 419.16	Positive charged surface: 256.81	Negative charged surface: 162.35	Volume: 213.875
Hydrophobic surface: 352.657	Hydrophilic surface: 66.503

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.