MMsINC Database Search


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MMsINC code: MMs01951637

Type: Ionized
Formula: C₁₉H₂₃N₂O₂+

SMILES:

O(Cc1ccccc1)c1cc2c([nH]cc2CC[NH2+]CCO)cc1

InChI:

InChI=1/C19H22N2O2/c22-11-10-20-9-8-16-13-21-19-7-6-17(12-18(16)19)23-14-15-4-2-1-3-5-15/h1-7,12-13,20-22H,8-11,14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6422 kcal/mol

Physical Properties
Molecular Weight: 311.405 g/mol	logS: -3.0681	SlogP: 2.11147	Reactive groups: 0

Topological Properties
Globularity: 0.0524442	Sterimol/B1: 2.96331	Sterimol/B2: 3.37724	Sterimol/B3: 3.66147
Sterimol/B4: 9.23316	Sterimol/L: 15.7282

Surface and Volume Properties
Accessible surface: 627.734	Positive charged surface: 438.347	Negative charged surface: 184.834	Volume: 322.25
Hydrophobic surface: 499.238	Hydrophilic surface: 128.496

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs01951636
IBS-ZINC05478201