MMsINC Database Search


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MMsINC code: MMs02301766

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

OC(=O)C(N)(CCc1ccccc1)c1ccccc1

InChI:

InChI=1/C16H17NO2/c17-16(15(18)19,14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-10H,11-12,17H2,(H,18,19)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7945 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -3.07678	SlogP: 2.86947	Reactive groups: 0

Topological Properties
Globularity: 0.143924	Sterimol/B1: 3.42984	Sterimol/B2: 3.61697	Sterimol/B3: 3.9959
Sterimol/B4: 6.00179	Sterimol/L: 14.4003

Surface and Volume Properties
Accessible surface: 490.41	Positive charged surface: 277.186	Negative charged surface: 213.224	Volume: 258.875
Hydrophobic surface: 380.787	Hydrophilic surface: 109.623

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

MMs02301767
NCID-ZINC01665627