MMsINC Database Search


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MMsINC code: MMs02816349

Type: Neutral
Formula: C₁₅H₁₅NO

SMILES:

OC1c2c(CC1Cc1ncccc1)cccc2

InChI:

InChI=1/C15H15NO/c17-15-12(10-13-6-3-4-8-16-13)9-11-5-1-2-7-14(11)15/h1-8,12,15,17H,9-10H2/t12-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0858 kcal/mol

Physical Properties
Molecular Weight: 225.291 g/mol	logS: -2.14025	SlogP: 2.62544	Reactive groups: 0

Topological Properties
Globularity: 0.0941286	Sterimol/B1: 2.56003	Sterimol/B2: 3.42704	Sterimol/B3: 4.07264
Sterimol/B4: 5.8645	Sterimol/L: 14.1949

Surface and Volume Properties
Accessible surface: 455.343	Positive charged surface: 297.225	Negative charged surface: 158.118	Volume: 231.125
Hydrophobic surface: 409.758	Hydrophilic surface: 45.585

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

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.