MMsINC Database Search


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MMsINC code: MMs02234200

Type: Neutral
Formula: C₁₃H₁₈N₃+

SMILES:

[NH+]1(CCN(CC1)c1ccccc1)C(C#N)C

InChI:

InChI=1/C13H17N3/c1-12(11-14)15-7-9-16(10-8-15)13-5-3-2-4-6-13/h2-6,12H,7-10H2,1H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0118 kcal/mol

Physical Properties
Molecular Weight: 216.308 g/mol	logS: -2.03921	SlogP: 0.303584	Reactive groups: 0

Topological Properties
Globularity: 0.0674277	Sterimol/B1: 2.7682	Sterimol/B2: 3.17879	Sterimol/B3: 3.52156
Sterimol/B4: 5.30262	Sterimol/L: 14.2194

Surface and Volume Properties
Accessible surface: 455.753	Positive charged surface: 307.028	Negative charged surface: 148.725	Volume: 234.625
Hydrophobic surface: 344.864	Hydrophilic surface: 110.889

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

MMs02234201
NCID-ZINC01575353