MMsINC Database Search


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MMsINC code: MMs02701521

Type: Neutral
Formula: C₁₆H₂₂N₃+

SMILES:

[N+]1(CCc2n(cnc2C1)C)(Cc1ccccc1C)C

InChI:

InChI=1/C16H22N3/c1-13-6-4-5-7-14(13)10-19(3)9-8-16-15(11-19)17-12-18(16)2/h4-7,12H,8-11H2,1-3H3/q+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.875 kcal/mol

Physical Properties
Molecular Weight: 256.373 g/mol	logS: -2.35571	SlogP: 3.32339	Reactive groups: 0

Topological Properties
Globularity: 0.157757	Sterimol/B1: 2.41514	Sterimol/B2: 2.43967	Sterimol/B3: 4.86478
Sterimol/B4: 5.6791	Sterimol/L: 13.8346

Surface and Volume Properties
Accessible surface: 473.275	Positive charged surface: 369.249	Negative charged surface: 104.025	Volume: 269.125
Hydrophobic surface: 429.571	Hydrophilic surface: 43.704

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: no related molecules available.