MMsINC Database Search


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MMsINC code: MMs00932818

Type: Neutral
Formula: C₁₆H₂₀N₂O

SMILES:

O=C(NCc1cc2cc([nH]c2cc1)C)C1CCCC1

InChI:

InChI=1/C16H20N2O/c1-11-8-14-9-12(6-7-15(14)18-11)10-17-16(19)13-4-2-3-5-13/h6-9,13,18H,2-5,10H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.392 kcal/mol

Physical Properties
Molecular Weight: 256.349 g/mol	logS: -3.4736	SlogP: 3.54912	Reactive groups: 0

Topological Properties
Globularity: 0.0752911	Sterimol/B1: 2.83502	Sterimol/B2: 3.08759	Sterimol/B3: 5.08081
Sterimol/B4: 5.10756	Sterimol/L: 16.9258

Surface and Volume Properties
Accessible surface: 532.83	Positive charged surface: 360.396	Negative charged surface: 166.87	Volume: 268
Hydrophobic surface: 460.684	Hydrophilic surface: 72.146

Pharmacophoric Properties
Hydrogen bond donors: 2	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.