MMsINC Database Search


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MMsINC code: MMs00818083

Type: Neutral
Formula: C₂₂H₃₁N₂+

SMILES:

[NH+](Cc1ccccc1)(CCCC)C\C=C\c1ccc(N(C)C)cc1

InChI:

InChI=1/C22H30N2/c1-4-5-17-24(19-21-10-7-6-8-11-21)18-9-12-20-13-15-22(16-14-20)23(2)3/h6-16H,4-5,17-19H2,1-3H3/p+1/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8253 kcal/mol

Physical Properties
Molecular Weight: 323.504 g/mol	logS: -4.47727	SlogP: 3.9174	Reactive groups: 0

Topological Properties
Globularity: 0.0780944	Sterimol/B1: 2.09925	Sterimol/B2: 3.18132	Sterimol/B3: 4.98846
Sterimol/B4: 9.4251	Sterimol/L: 19.127

Surface and Volume Properties
Accessible surface: 674.521	Positive charged surface: 494.777	Negative charged surface: 179.744	Volume: 374
Hydrophobic surface: 624.902	Hydrophilic surface: 49.619

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

MMs00818084
CHEMBRIDGE-ZINC04980733