MMsINC Database Search


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MMsINC code: MMs00018610

Type: Neutral
Formula: C₁₁H₁₇N₂+

SMILES:

[NH2+]1CCC(Nc2ccccc2)CC1

InChI:

InChI=1/C11H16N2/c1-2-4-10(5-3-1)13-11-6-8-12-9-7-11/h1-5,11-13H,6-9H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.0737 kcal/mol

Physical Properties
Molecular Weight: 177.271 g/mol	logS: -1.47627	SlogP: 0.8243	Reactive groups: 0

Topological Properties
Globularity: 0.0855147	Sterimol/B1: 3.08132	Sterimol/B2: 3.28114	Sterimol/B3: 3.47319
Sterimol/B4: 4.22242	Sterimol/L: 12.6568

Surface and Volume Properties
Accessible surface: 405.104	Positive charged surface: 310.311	Negative charged surface: 94.7932	Volume: 197.25
Hydrophobic surface: 336.678	Hydrophilic surface: 68.426

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

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Ions/Tautomers related molecules

MMs00018611
ACROSORGANICS-ZINC04822212