MMsINC Database Search


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MMsINC code: MMs02263356

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O=C1N(CC1N)C(COCc1ccccc1)c1ccccc1

InChI:

InChI=1/C18H20N2O2/c19-16-11-20(18(16)21)17(15-9-5-2-6-10-15)13-22-12-14-7-3-1-4-8-14/h1-10,16-17H,11-13,19H2/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3216 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -3.17576	SlogP: 2.4759	Reactive groups: 0

Topological Properties
Globularity: 0.269483	Sterimol/B1: 3.02366	Sterimol/B2: 5.0727	Sterimol/B3: 5.28945
Sterimol/B4: 6.1866	Sterimol/L: 13.0613

Surface and Volume Properties
Accessible surface: 556.366	Positive charged surface: 330.085	Negative charged surface: 193.732	Volume: 301.25
Hydrophobic surface: 431.779	Hydrophilic surface: 124.587

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.