MMsINC Database Search


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MMsINC code: MMs00807182

Type: Ionized
Formula: C₁₉H₂₃N₂O₂+

SMILES:

O(Cc1ccccc1)c1ccc(cc1)C(=O)N1CC[NH+](CC1)C

InChI:

InChI=1/C19H22N2O2/c1-20-11-13-21(14-12-20)19(22)17-7-9-18(10-8-17)23-15-16-5-3-2-4-6-16/h2-10H,11-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.739 kcal/mol

Physical Properties
Molecular Weight: 311.405 g/mol	logS: -3.26564	SlogP: 1.5025	Reactive groups: 0

Topological Properties
Globularity: 0.0397311	Sterimol/B1: 2.56283	Sterimol/B2: 3.26074	Sterimol/B3: 3.98824
Sterimol/B4: 6.42116	Sterimol/L: 19.4976

Surface and Volume Properties
Accessible surface: 611.899	Positive charged surface: 432.711	Negative charged surface: 179.187	Volume: 322.5
Hydrophobic surface: 524.957	Hydrophilic surface: 86.942

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00807181
CHEMBRIDGE-ZINC04869401