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MMsINC code: MMs02391347

Type: Neutral
Formula: C₁₁H₁₇N₂+

SMILES:

[NH2+]1CC(N(CC1)c1ccccc1)C

InChI:

InChI=1/C11H16N2/c1-10-9-12-7-8-13(10)11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3512 kcal/mol

Physical Properties
Molecular Weight: 177.271 g/mol	logS: -1.53089	SlogP: 0.4585	Reactive groups: 0

Topological Properties
Globularity: 0.151557	Sterimol/B1: 2.34185	Sterimol/B2: 2.47566	Sterimol/B3: 3.99786
Sterimol/B4: 6.05278	Sterimol/L: 11.8492

Surface and Volume Properties
Accessible surface: 394.868	Positive charged surface: 306.861	Negative charged surface: 88.0071	Volume: 197.625
Hydrophobic surface: 319.037	Hydrophilic surface: 75.831

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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

MMs02391348
NCID-ZINC04558862