MMsINC Database Search


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MMsINC code: MMs02308111

Type: Neutral
Formula: C₁₆H₁₇NO

SMILES:

O1CCNC(C1c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H17NO/c1-3-7-13(8-4-1)15-16(18-12-11-17-15)14-9-5-2-6-10-14/h1-10,15-17H,11-12H2/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9399 kcal/mol

Physical Properties
Molecular Weight: 239.318 g/mol	logS: -3.18476	SlogP: 3.2798	Reactive groups: 0

Topological Properties
Globularity: 0.204167	Sterimol/B1: 2.39121	Sterimol/B2: 3.19081	Sterimol/B3: 3.64829
Sterimol/B4: 8.70228	Sterimol/L: 11.1293

Surface and Volume Properties
Accessible surface: 453.684	Positive charged surface: 298.316	Negative charged surface: 155.368	Volume: 249.75
Hydrophobic surface: 429.678	Hydrophilic surface: 24.006

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