MMsINC Database Search


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MMsINC code: MMs02259844

Type: Ionized
Formula: C₁₈H₂₂N₂O₂+2

SMILES:

O=C(C([NH3+])CCC([NH3+])C(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H20N2O2/c19-15(17(21)13-7-3-1-4-8-13)11-12-16(20)18(22)14-9-5-2-6-10-14/h1-10,15-16H,11-12,19-20H2/p+2/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5121 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -3.52652	SlogP: 0.7534	Reactive groups: 0

Topological Properties
Globularity: 0.135487	Sterimol/B1: 2.57659	Sterimol/B2: 3.52119	Sterimol/B3: 5.17355
Sterimol/B4: 6.78248	Sterimol/L: 16.1105

Surface and Volume Properties
Accessible surface: 574.777	Positive charged surface: 361.625	Negative charged surface: 213.151	Volume: 309.25
Hydrophobic surface: 402.739	Hydrophilic surface: 172.038

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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

search links for this molecule:

Parent related molecule:

MMs02259843
NCID-ZINC01608371