MMsINC Database Search


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MMsINC code: MMs02353567

Type: Neutral
Formula: C₁₆H₂₅N₂+

SMILES:

[N+]1(CCCCC1)=C(NCCCC)c1ccccc1

InChI:

InChI=1/C16H24N2/c1-2-3-12-17-16(15-10-6-4-7-11-15)18-13-8-5-9-14-18/h4,6-7,10-11H,2-3,5,8-9,12-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9443 kcal/mol

Physical Properties
Molecular Weight: 245.39 g/mol	logS: -3.29375	SlogP: 3.0193	Reactive groups: 0

Topological Properties
Globularity: 0.106939	Sterimol/B1: 3.27347	Sterimol/B2: 3.32279	Sterimol/B3: 3.91718
Sterimol/B4: 7.69799	Sterimol/L: 14.7666

Surface and Volume Properties
Accessible surface: 510.042	Positive charged surface: 368.854	Negative charged surface: 141.188	Volume: 281.125
Hydrophobic surface: 464.834	Hydrophilic surface: 45.208

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.