MMsINC Database Search


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MMsINC code: MMs03847354

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)=24.9688 kcal/mol

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

Topological Properties
Globularity: 0.128421	Sterimol/B1: 2.50965	Sterimol/B2: 2.53691	Sterimol/B3: 3.91112
Sterimol/B4: 6.62247	Sterimol/L: 11.5527

Surface and Volume Properties
Accessible surface: 398.445	Positive charged surface: 318.041	Negative charged surface: 80.4036	Volume: 195.875
Hydrophobic surface: 334.576	Hydrophilic surface: 63.869

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:

MMs03847353
PUBCHEM-ZINC06713274