MMsINC Database Search


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MMsINC code: MMs00758291

Type: Ionized
Formula: C₁₈H₂₈N₃O₂+

SMILES:

O=[N+]([O-])c1ccc(N2CC[NH+](CC2)C2CCC(CC2)CC)cc1

InChI:

InChI=1/C18H27N3O2/c1-2-15-3-5-16(6-4-15)19-11-13-20(14-12-19)17-7-9-18(10-8-17)21(22)23/h7-10,15-16H,2-6,11-14H2,1H3/p+1/t15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.056 kcal/mol

Physical Properties
Molecular Weight: 318.441 g/mol	logS: -4.62644	SlogP: 2.2685	Reactive groups: 0

Topological Properties
Globularity: 0.0661997	Sterimol/B1: 2.34055	Sterimol/B2: 3.3751	Sterimol/B3: 4.01625
Sterimol/B4: 6.70702	Sterimol/L: 17.9477

Surface and Volume Properties
Accessible surface: 583.986	Positive charged surface: 399.153	Negative charged surface: 184.833	Volume: 329.625
Hydrophobic surface: 454.198	Hydrophilic surface: 129.788

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs00758290
CHEMBRIDGE-ZINC03998546