MMsINC Database Search


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MMsINC code: MMs02147509

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

O(Cc1ccccc1)C(=O)C(N)Cc1ccccc1

InChI:

InChI=1/C16H17NO2/c17-15(11-13-7-3-1-4-8-13)16(18)19-12-14-9-5-2-6-10-14/h1-10,15H,11-12,17H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3363 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -3.28734	SlogP: 2.56617	Reactive groups: 0

Topological Properties
Globularity: 0.0673076	Sterimol/B1: 3.15576	Sterimol/B2: 3.28392	Sterimol/B3: 3.95754
Sterimol/B4: 6.07707	Sterimol/L: 15.7298

Surface and Volume Properties
Accessible surface: 521.283	Positive charged surface: 309.955	Negative charged surface: 211.328	Volume: 263.625
Hydrophobic surface: 439.481	Hydrophilic surface: 81.802

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.