MMsINC Database Search


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MMsINC code: MMs02826231

Type: Neutral
Formula: C₁₇H₂₄N₃+

SMILES:

[N+](CCN(Cc1ccccc1)c1ncccc1)(C)(C)C

InChI:

InChI=1/C17H24N3/c1-20(2,3)14-13-19(17-11-7-8-12-18-17)15-16-9-5-4-6-10-16/h4-12H,13-15H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2304 kcal/mol

Physical Properties
Molecular Weight: 270.4 g/mol	logS: -1.90082	SlogP: 3.0608	Reactive groups: 0

Topological Properties
Globularity: 0.117517	Sterimol/B1: 3.22526	Sterimol/B2: 3.58466	Sterimol/B3: 3.78395
Sterimol/B4: 8.7129	Sterimol/L: 13.6977

Surface and Volume Properties
Accessible surface: 528.567	Positive charged surface: 398.597	Negative charged surface: 129.97	Volume: 299.375
Hydrophobic surface: 456.496	Hydrophilic surface: 72.071

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.