MMsINC Database Search


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MMsINC code: MMs02281659

Type: Neutral
Formula: C₁₁H₁₅N₂+

SMILES:

[N+]=1(CCN(C)C=1c1ccccc1)C

InChI:

InChI=1/C11H15N2/c1-12-8-9-13(2)11(12)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4458 kcal/mol

Physical Properties
Molecular Weight: 175.255 g/mol	logS: -1.53825	SlogP: 1.0209	Reactive groups: 0

Topological Properties
Globularity: 0.0931762	Sterimol/B1: 2.17874	Sterimol/B2: 2.33338	Sterimol/B3: 3.16317
Sterimol/B4: 7.04883	Sterimol/L: 10.9341

Surface and Volume Properties
Accessible surface: 387.476	Positive charged surface: 313.325	Negative charged surface: 74.1513	Volume: 190.75
Hydrophobic surface: 319.787	Hydrophilic surface: 67.689

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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: no related molecules available.