MMsINC Database Search


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MMsINC code: MMs00753363

Type: Ionized
Formula: C₁₉H₂₇N₂O₂+

SMILES:

O(Cc1ccccc1)c1ccc(OCCCC[NH2+]CCN)cc1

InChI:

InChI=1/C19H26N2O2/c20-12-14-21-13-4-5-15-22-18-8-10-19(11-9-18)23-16-17-6-2-1-3-7-17/h1-3,6-11,21H,4-5,12-16,20H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.954 kcal/mol

Physical Properties
Molecular Weight: 315.437 g/mol	logS: -3.09099	SlogP: 2.2131	Reactive groups: 0

Topological Properties
Globularity: 0.0183615	Sterimol/B1: 2.8475	Sterimol/B2: 3.63214	Sterimol/B3: 3.65449
Sterimol/B4: 4.9301	Sterimol/L: 24.5699

Surface and Volume Properties
Accessible surface: 677.171	Positive charged surface: 495.895	Negative charged surface: 181.276	Volume: 340.125
Hydrophobic surface: 561.466	Hydrophilic surface: 115.705

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

search links for this molecule:

Parent related molecule:

MMs00753362
CHEMBRIDGE-ZINC03461591