MMsINC Database Search


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MMsINC code: MMs03865756

Type: Ionized
Formula: C₁₇H₂₃N₂O₂+

SMILES:

O(CC(O)C[NH+](Cc1cccnc1)C)c1ccccc1C

InChI:

InChI=1/C17H22N2O2/c1-14-6-3-4-8-17(14)21-13-16(20)12-19(2)11-15-7-5-9-18-10-15/h3-10,16,20H,11-13H2,1-2H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5316 kcal/mol

Physical Properties
Molecular Weight: 287.383 g/mol	logS: -1.77645	SlogP: 1.11102	Reactive groups: 0

Topological Properties
Globularity: 0.0669361	Sterimol/B1: 2.18385	Sterimol/B2: 3.13037	Sterimol/B3: 4.33543
Sterimol/B4: 5.91397	Sterimol/L: 18.0632

Surface and Volume Properties
Accessible surface: 570.803	Positive charged surface: 416.853	Negative charged surface: 153.95	Volume: 303.875
Hydrophobic surface: 499.927	Hydrophilic surface: 70.876

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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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Parent related molecule:

MMs03865755
PUBCHEM-ZINC06815247