MMsINC Database Search


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MMsINC code: MMs03847349

Type: Ionized
Formula: C₁₁H₁₇N₂+

SMILES:

[NH2+]1CCC(CC)C1c1ncccc1

InChI:

InChI=1/C11H16N2/c1-2-9-6-8-13-11(9)10-5-3-4-7-12-10/h3-5,7,9,11,13H,2,6,8H2,1H3/p+1/t9-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9013 kcal/mol

Physical Properties
Molecular Weight: 177.271 g/mol	logS: -1.26514	SlogP: 1.2115	Reactive groups: 0

Topological Properties
Globularity: 0.18827	Sterimol/B1: 2.54917	Sterimol/B2: 2.66468	Sterimol/B3: 4.08873
Sterimol/B4: 6.65639	Sterimol/L: 10.969

Surface and Volume Properties
Accessible surface: 394.463	Positive charged surface: 317.329	Negative charged surface: 77.1337	Volume: 198.875
Hydrophobic surface: 329.417	Hydrophilic surface: 65.046

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs03847348
PUBCHEM-ZINC06713267