MMsINC Database Search


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MMsINC code: MMs02856133

Type: Ionized
Formula: C₁₅H₂₁N₂O+

SMILES:

o1c2CCC(Cc2c2c1ccnc2)CC[NH+](C)C

InChI:

InChI=1/C15H20N2O/c1-17(2)8-6-11-3-4-14-12(9-11)13-10-16-7-5-15(13)18-14/h5,7,10-11H,3-4,6,8-9H2,1-2H3/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.22 kcal/mol

Physical Properties
Molecular Weight: 245.346 g/mol	logS: -2.29726	SlogP: 1.46724	Reactive groups: 0

Topological Properties
Globularity: 0.0505361	Sterimol/B1: 2.52086	Sterimol/B2: 4.3366	Sterimol/B3: 4.34194
Sterimol/B4: 4.46129	Sterimol/L: 16.3534

Surface and Volume Properties
Accessible surface: 500.897	Positive charged surface: 426.371	Negative charged surface: 68.5397	Volume: 261.25
Hydrophobic surface: 415.028	Hydrophilic surface: 85.869

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs02856132
PUBCHEM-ZINC02020810