MMsINC Database Search


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MMsINC code: MMs00046445

Type: Tautomer
Formula: C₁₂H₂₃N₃+2

SMILES:

[NH2+]1CC[NH+](CC1)CCn1c(ccc1C)C

InChI:

InChI=1/C12H21N3/c1-11-3-4-12(2)15(11)10-9-14-7-5-13-6-8-14/h3-4,13H,5-10H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9608 kcal/mol

Physical Properties
Molecular Weight: 209.337 g/mol	logS: -0.11378	SlogP: -1.16676	Reactive groups: 0

Topological Properties
Globularity: 0.0919365	Sterimol/B1: 2.20959	Sterimol/B2: 2.72871	Sterimol/B3: 4.02906
Sterimol/B4: 7.16145	Sterimol/L: 13.3201

Surface and Volume Properties
Accessible surface: 458.282	Positive charged surface: 366.866	Negative charged surface: 91.416	Volume: 237.875
Hydrophobic surface: 369.459	Hydrophilic surface: 88.823

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

MMs00046444
APOLLO-ZINC00161924