MMsINC Database Search


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MMsINC code: MMs02630348

Type: Neutral
Formula: C₁₆H₁₇NO

SMILES:

O=C(NCC(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C16H17NO/c1-13(18)17-12-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16H,12H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5379 kcal/mol

Physical Properties
Molecular Weight: 239.318 g/mol	logS: -3.2423	SlogP: 2.9546	Reactive groups: 0

Topological Properties
Globularity: 0.22316	Sterimol/B1: 2.69315	Sterimol/B2: 3.80178	Sterimol/B3: 3.94364
Sterimol/B4: 7.96634	Sterimol/L: 13.3984

Surface and Volume Properties
Accessible surface: 497.869	Positive charged surface: 288.136	Negative charged surface: 209.733	Volume: 253.25
Hydrophobic surface: 447.122	Hydrophilic surface: 50.747

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.