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MMsINC code: MMs03163434

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

Oc1cc2c(cc1O)CCNC2c1ccccc1

InChI:

InChI=1/C15H15NO2/c17-13-8-11-6-7-16-15(12(11)9-14(13)18)10-4-2-1-3-5-10/h1-5,8-9,15-18H,6-7H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6585 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -2.35325	SlogP: 2.42837	Reactive groups: 0

Topological Properties
Globularity: 0.160582	Sterimol/B1: 3.35361	Sterimol/B2: 4.27108	Sterimol/B3: 4.54668
Sterimol/B4: 6.11007	Sterimol/L: 12.2361

Surface and Volume Properties
Accessible surface: 458.88	Positive charged surface: 301.845	Negative charged surface: 157.035	Volume: 237.375
Hydrophobic surface: 340.144	Hydrophilic surface: 118.736

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs03163435
PUBCHEM-ZINC04724913