MMsINC Database Search


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MMsINC code: MMs03500307

Type: Ionized
Formula: C₁₅H₂₂N₃+

SMILES:

[NH2+](Cc1cn[nH]c1-c1ccc(cc1)C)C(C)(C)C

InChI:

InChI=1/C15H21N3/c1-11-5-7-12(8-6-11)14-13(10-17-18-14)9-16-15(2,3)4/h5-8,10,16H,9H2,1-4H3,(H,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4879 kcal/mol

Physical Properties
Molecular Weight: 244.362 g/mol	logS: -3.38776	SlogP: 2.51342	Reactive groups: 0

Topological Properties
Globularity: 0.171903	Sterimol/B1: 2.60524	Sterimol/B2: 3.53076	Sterimol/B3: 3.90582
Sterimol/B4: 8.32519	Sterimol/L: 12.8344

Surface and Volume Properties
Accessible surface: 491.615	Positive charged surface: 349.326	Negative charged surface: 142.289	Volume: 270.5
Hydrophobic surface: 373.053	Hydrophilic surface: 118.562

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs03500306
PUBCHEM-ZINC06025296