MMsINC Database Search


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MMsINC code: MMs00771683

Type: Ionized
Formula: C₂₁H₂₇N₂O₂+

SMILES:

O(CCC[NH+]1CCN(CC1)C)c1ccc(cc1)C(=O)c1ccccc1

InChI:

InChI=1/C21H26N2O2/c1-22-13-15-23(16-14-22)12-5-17-25-20-10-8-19(9-11-20)21(24)18-6-3-2-4-7-18/h2-4,6-11H,5,12-17H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.642 kcal/mol

Physical Properties
Molecular Weight: 339.459 g/mol	logS: -3.63007	SlogP: 1.5168	Reactive groups: 0

Topological Properties
Globularity: 0.026411	Sterimol/B1: 2.52507	Sterimol/B2: 3.12531	Sterimol/B3: 3.9588
Sterimol/B4: 5.23982	Sterimol/L: 22.4021

Surface and Volume Properties
Accessible surface: 661.341	Positive charged surface: 486.038	Negative charged surface: 175.303	Volume: 361.875
Hydrophobic surface: 596.325	Hydrophilic surface: 65.016

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs00771682
CHEMBRIDGE-ZINC04560225