MMsINC Database Search


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MMsINC code: MMs02308027

Type: Neutral
Formula: C₂₃H₂₉N₂+

SMILES:

[NH+](CCCn1c(ccc1-c1ccccc1)-c1ccccc1)(CC)CC

InChI:

InChI=1/C23H28N2/c1-3-24(4-2)18-11-19-25-22(20-12-7-5-8-13-20)16-17-23(25)21-14-9-6-10-15-21/h5-10,12-17H,3-4,11,18-19H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0276 kcal/mol

Physical Properties
Molecular Weight: 333.499 g/mol	logS: -5.24216	SlogP: 4.4033	Reactive groups: 0

Topological Properties
Globularity: 0.139776	Sterimol/B1: 3.27226	Sterimol/B2: 4.30385	Sterimol/B3: 6.12113
Sterimol/B4: 6.50629	Sterimol/L: 13.4468

Surface and Volume Properties
Accessible surface: 628.234	Positive charged surface: 431.657	Negative charged surface: 196.577	Volume: 375.625
Hydrophobic surface: 569.393	Hydrophilic surface: 58.841

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

MMs02308028
NCID-ZINC01671918