MMsINC Database Search


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MMsINC code: MMs03099950

Type: Ionized
Formula: C₁₅H₂₅N₃+2

SMILES:

[NH2+]1CCN(CC1)C1CC[NH+](C1)Cc1ccccc1

InChI:

InChI=1/C15H23N3/c1-2-4-14(5-3-1)12-17-9-6-15(13-17)18-10-7-16-8-11-18/h1-5,15-16H,6-13H2/p+2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5319 kcal/mol

Physical Properties
Molecular Weight: 247.386 g/mol	logS: -1.37183	SlogP: -1.0108	Reactive groups: 0

Topological Properties
Globularity: 0.0538953	Sterimol/B1: 2.52042	Sterimol/B2: 3.71507	Sterimol/B3: 3.788
Sterimol/B4: 3.99655	Sterimol/L: 16.3845

Surface and Volume Properties
Accessible surface: 512.914	Positive charged surface: 426.306	Negative charged surface: 86.6086	Volume: 274.5
Hydrophobic surface: 434.275	Hydrophilic surface: 78.639

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

MMs03099949
PUBCHEM-ZINC04204024