MMsINC Database Search


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MMsINC code: MMs03289032

Type: Neutral
Formula: C₁₁H₂₁N₃

SMILES:

[nH]1cncc1CCNCCCCCC

InChI:

InChI=1/C11H21N3/c1-2-3-4-5-7-12-8-6-11-9-13-10-14-11/h9-10,12H,2-8H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.66827 kcal/mol

Physical Properties
Molecular Weight: 195.31 g/mol	logS: -2.01863	SlogP: 2.12207	Reactive groups: 0

Topological Properties
Globularity: 0.0374148	Sterimol/B1: 3.07155	Sterimol/B2: 3.12033	Sterimol/B3: 3.14759
Sterimol/B4: 3.2483	Sterimol/L: 17.6483

Surface and Volume Properties
Accessible surface: 483.197	Positive charged surface: 413.56	Negative charged surface: 69.6367	Volume: 222.375
Hydrophobic surface: 394.076	Hydrophilic surface: 89.121

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs03289033
PUBCHEM-ZINC05501666