MMsINC Database Search


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MMsINC code: MMs00663317

Type: Ionized
Formula: C₂₃H₂₆N₃O+

SMILES:

O=C(N1CC[NH+](CC1)CC)c1cc(nc2c1cccc2)-c1cc(ccc1)C

InChI:

InChI=1/C23H25N3O/c1-3-25-11-13-26(14-12-25)23(27)20-16-22(18-8-6-7-17(2)15-18)24-21-10-5-4-9-19(20)21/h4-10,15-16H,3,11-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4152 kcal/mol

Physical Properties
Molecular Weight: 360.481 g/mol	logS: -5.23221	SlogP: 2.57082	Reactive groups: 0

Topological Properties
Globularity: 0.150093	Sterimol/B1: 2.22882	Sterimol/B2: 2.52906	Sterimol/B3: 7.00466
Sterimol/B4: 8.94239	Sterimol/L: 16.5649

Surface and Volume Properties
Accessible surface: 657.115	Positive charged surface: 443.741	Negative charged surface: 205.788	Volume: 376.625
Hydrophobic surface: 564.289	Hydrophilic surface: 92.826

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:

MMs00663316
CHEMBRIDGE-ZINC01116054