MMsINC Database Search


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MMsINC code: MMs02317170

Type: Neutral
Formula: C₁₆H₁₇NO

SMILES:

OC1Cc2c(cccc2)C1NCc1ccccc1

InChI:

InChI=1/C16H17NO/c18-15-10-13-8-4-5-9-14(13)16(15)17-11-12-6-2-1-3-7-12/h1-9,15-18H,10-11H2/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0374 kcal/mol

Physical Properties
Molecular Weight: 239.318 g/mol	logS: -2.87461	SlogP: 2.79637	Reactive groups: 0

Topological Properties
Globularity: 0.0564161	Sterimol/B1: 2.26704	Sterimol/B2: 3.9221	Sterimol/B3: 4.67161
Sterimol/B4: 5.78339	Sterimol/L: 14.1113

Surface and Volume Properties
Accessible surface: 482.534	Positive charged surface: 288.843	Negative charged surface: 193.691	Volume: 249.5
Hydrophobic surface: 416.674	Hydrophilic surface: 65.86

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02317171
NCID-ZINC01683550