MMsINC Database Search


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MMsINC code: MMs02224003

Type: Neutral
Formula: C₁₁H₁₅N₂+

SMILES:

[N+](Cc1ccc(cc1)C#N)(C)(C)C

InChI:

InChI=1/C11H15N2/c1-13(2,3)9-11-6-4-10(8-12)5-7-11/h4-7H,9H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2823 kcal/mol

Physical Properties
Molecular Weight: 175.255 g/mol	logS: -1.47688	SlogP: 2.03088	Reactive groups: 0

Topological Properties
Globularity: 0.13206	Sterimol/B1: 2.37811	Sterimol/B2: 2.43147	Sterimol/B3: 4.08284
Sterimol/B4: 4.82865	Sterimol/L: 12.9076

Surface and Volume Properties
Accessible surface: 388.283	Positive charged surface: 288.031	Negative charged surface: 100.252	Volume: 194.375
Hydrophobic surface: 253.51	Hydrophilic surface: 134.773

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.