MMsINC Database Search


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MMsINC code: MMs00821496

Type: Tautomer
Formula: C₁₇H₂₅N₂+

SMILES:

[NH2+](CCc1c2c([nH]c1)cccc2)C1CC(CCC1)C

InChI:

InChI=1/C17H24N2/c1-13-5-4-6-15(11-13)18-10-9-14-12-19-17-8-3-2-7-16(14)17/h2-3,7-8,12-13,15,18-19H,4-6,9-11H2,1H3/p+1/t13-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5124 kcal/mol

Physical Properties
Molecular Weight: 257.401 g/mol	logS: -3.43872	SlogP: 2.85247	Reactive groups: 0

Topological Properties
Globularity: 0.0688348	Sterimol/B1: 3.16233	Sterimol/B2: 3.34296	Sterimol/B3: 4.41423
Sterimol/B4: 5.78366	Sterimol/L: 16.3998

Surface and Volume Properties
Accessible surface: 543.81	Positive charged surface: 396.59	Negative charged surface: 142.376	Volume: 289
Hydrophobic surface: 454.972	Hydrophilic surface: 88.838

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00821495
CHEMBRIDGE-ZINC04989340