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MMsINC code: MMs03163452

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

Oc1cc2c(cc1O)CCNC2Cc1ccccc1

InChI:

InChI=1/C16H17NO2/c18-15-9-12-6-7-17-14(13(12)10-16(15)19)8-11-4-2-1-3-5-11/h1-5,9-10,14,17-19H,6-8H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8383 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -2.41472	SlogP: 2.62274	Reactive groups: 0

Topological Properties
Globularity: 0.0637899	Sterimol/B1: 3.12413	Sterimol/B2: 3.41333	Sterimol/B3: 4.37216
Sterimol/B4: 5.31896	Sterimol/L: 14.7979

Surface and Volume Properties
Accessible surface: 479.236	Positive charged surface: 311.974	Negative charged surface: 167.262	Volume: 252.5
Hydrophobic surface: 371.568	Hydrophilic surface: 107.668

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

MMs03163453
PUBCHEM-ZINC04724964