MMsINC Database Search


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MMsINC code: MMs01164129

Type: Neutral
Formula: C₂₃H₂₇N₂+

SMILES:

[NH+](Cc1ccccc1)(Cc1n(ccc1)Cc1ccccc1C)CC=C

InChI:

InChI=1/C23H26N2/c1-3-15-24(17-21-11-5-4-6-12-21)19-23-14-9-16-25(23)18-22-13-8-7-10-20(22)2/h3-14,16H,1,15,17-19H2,2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1155 kcal/mol

Physical Properties
Molecular Weight: 331.483 g/mol	logS: -4.22804	SlogP: 4.41512	Reactive groups: 0

Topological Properties
Globularity: 0.171755	Sterimol/B1: 3.73545	Sterimol/B2: 4.03101	Sterimol/B3: 5.50944
Sterimol/B4: 6.40509	Sterimol/L: 14.7249

Surface and Volume Properties
Accessible surface: 585.542	Positive charged surface: 361.995	Negative charged surface: 223.547	Volume: 373
Hydrophobic surface: 516.577	Hydrophilic surface: 68.965

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

MMs01164130
COMGENEX-ZINC04872548