MMsINC Database Search


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MMsINC code: MMs02317703

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

OC(=O)C(N)(Cc1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C16H17NO2/c1-12-7-9-13(10-8-12)11-16(17,15(18)19)14-5-3-2-4-6-14/h2-10H,11,17H2,1H3,(H,18,19)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2238 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -3.34893	SlogP: 2.78779	Reactive groups: 0

Topological Properties
Globularity: 0.11959	Sterimol/B1: 3.27827	Sterimol/B2: 3.33223	Sterimol/B3: 3.84538
Sterimol/B4: 4.86403	Sterimol/L: 15.2156

Surface and Volume Properties
Accessible surface: 476.568	Positive charged surface: 279.728	Negative charged surface: 196.84	Volume: 257.375
Hydrophobic surface: 377.172	Hydrophilic surface: 99.396

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

MMs02317704
NCID-ZINC01684226