MMsINC Database Search


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MMsINC code: MMs03025428

Type: Neutral
Formula: C₁₄H₁₃NO

SMILES:

OC1c2c(CCc3c1cncc3)cccc2

InChI:

InChI=1/C14H13NO/c16-14-12-4-2-1-3-10(12)5-6-11-7-8-15-9-13(11)14/h1-4,7-9,14,16H,5-6H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8201 kcal/mol

Physical Properties
Molecular Weight: 211.264 g/mol	logS: -2.51146	SlogP: 2.35734	Reactive groups: 0

Topological Properties
Globularity: 0.0414245	Sterimol/B1: 2.87827	Sterimol/B2: 3.02437	Sterimol/B3: 3.84361
Sterimol/B4: 4.60778	Sterimol/L: 12.8137

Surface and Volume Properties
Accessible surface: 402.875	Positive charged surface: 260.713	Negative charged surface: 142.162	Volume: 209.25
Hydrophobic surface: 352.706	Hydrophilic surface: 50.169

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.